ChemSpider 2D Image | Deethyldeisopropylatrazine | C3H4ClN5

Deethyldeisopropylatrazine

  • Molecular FormulaC3H4ClN5
  • Average mass145.550 Da
  • Monoisotopic mass145.015518 Da
  • ChemSpider ID17781

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Triazine-2,4-diamine, 6-chloro- [ACD/Index Name]
1,3,5-Triazine-4,6-diamine, 2-chloro-
222-260-6 [EINECS]
2-Chloro-1,3,5-triazine-4,6-diamine
2-Chloro-4,6-diamino-1,3,5-triazine
2-chloro-4,6-diamino-s-triazine
3397-62-4 [RN]
6-Chlor-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KVZ1HMR84L [DBID]
MFCD00006054 [DBID]
36667_RIEDEL [DBID]
36743_RIEDEL [DBID]
AI3-50982 [DBID]
AIDS019764 [DBID]
AIDS-019764 [DBID]
c0170 [DBID]
C06560 [DBID]
C33301_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1465 (estimated with error: 89) NIST Spectra mainlib_237478, replib_188160
    • Retention Index (Normal Alkane):

      1557.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 3397624; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri
      1555.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 3397624; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 487.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±24.0 °C
Index of Refraction: 1.722
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.22
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.91
Polar Surface Area: 91 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 110.0±3.0 dyne/cm
Molar Volume: 85.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000245  (Modified Grain method)
    Subcooled liquid VP: 0.00178 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.202e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3248.7 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -7.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0379
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.1981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2001
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.237 Pa (0.00178 mm Hg)
  Log Koa (Koawin est  ): 8.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  3.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000456 
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.00252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1176 E-12 cm3/molecule-sec
      Half-Life =    90.989 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.79
      Log Koc:  1.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+006  hours   (7.413E+004 days)
    Half-Life from Model Lake : 1.941E+007  hours   (8.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00453         2.18e+003    1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000245  (Modified Grain method)
    Subcooled liquid VP: 0.00178 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.202e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3248.7 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -7.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0379
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.1981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2001
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.237 Pa (0.00178 mm Hg)
  Log Koa (Koawin est  ): 8.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  3.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000456 
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.00252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1176 E-12 cm3/molecule-sec
      Half-Life =    90.989 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.79
      Log Koc:  1.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+006  hours   (7.413E+004 days)
    Half-Life from Model Lake : 1.941E+007  hours   (8.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00453         2.18e+003    1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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