ChemSpider 2D Image | 6-Chloro-N'-isopropyl-N,N-dimethyl-1,3,5-triazine-2,4-diamine | C8H14ClN5

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

  • Molecular FormulaC8H14ClN5
  • Average mass215.683 Da
  • Monoisotopic mass215.093781 Da
  • ChemSpider ID8118190

More details:

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N2-dimethyl-N4-(1-methylethyl)- [ACD/Index Name]
6-Chlor-N'-isopropyl-N,N-dimethyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N'-isopropyl-N,N-dimethyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N'-isopropyl-N,N-diméthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 354.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.4±23.2 °C
Index of Refraction: 1.597
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.09
ACD/KOC (pH 5.5): 787.11
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.27
ACD/KOC (pH 7.4): 788.97
Polar Surface Area: 54 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 171.9±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  127.5
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.279E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -5.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0330
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8803  (months      )
   Biowin4 (Primary Survey Model) :   2.9173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0981
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4813
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 8.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  6.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0237 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.1
      Log Koc:  2.171 

 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 = 1.193 (BCF = 15.59)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+004  hours   (519.3 days)
    Half-Life from Model Lake : 1.361E+005  hours   (5670 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.173           12.2         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.266           1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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