ChemSpider 2D Image | 6-Chloro-N,N'-dimethyl-1,3,5-triazine-2,4-diamine | C5H8ClN5

6-Chloro-N,N'-dimethyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC5H8ClN5
  • Average mass173.604 Da
  • Monoisotopic mass173.046829 Da
  • ChemSpider ID16991

More details:

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-dimethyl- [ACD/Index Name]
2911-36-6 [RN]
6-Chlor-N,N'-dimethyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N,N'-dimethyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N,N'-diméthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-Chloro-N2,N4-dimethyl-1,3,5-triazine-2,4-diamine
1,3,5-Triazine-2, 4-diamine, 6-chloro-N,N'-dimethyl-
1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-dimethyl-
1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-dimethyl- (9CI)
1,3,5-TRIAZINE-2,4-DIAMINE,6-CHLORO-N2,N4-DIMETHYL-
More...

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

AI3-50997 [DBID]
BRN 0008242 [DBID]
NSC 13923 [DBID]
NSC13923 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 350.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.5±23.2 °C
Index of Refraction: 1.667
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 138.31
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.58
Polar Surface Area: 63 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 120.0±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00142  (Modified Grain method)
    Subcooled liquid VP: 0.00649 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):  3639
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  882.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.914E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0245
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0932  (months      )
   Biowin4 (Primary Survey Model) :   3.1576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0041
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3592
 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):  0.865 Pa (0.00649 mm Hg)
  Log Koa (Koawin est  ): 8.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  8.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6472 E-12 cm3/molecule-sec
      Half-Life =     4.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.81
      Log Koc:  1.642 

 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 = 0.072 (BCF = 1.179)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.039E+005  hours   (1.683E+004 days)
    Half-Life from Model Lake : 4.406E+006  hours   (1.836E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.018           97           1000       
   Water     36.4            1.44e+003    1000       
   Soil      63.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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