ChemSpider 2D Image | 5-(4-Chlorophenyl)-6-(diethoxymethyl)-2,4-pyrimidinediamine | C15H19ClN4O2

5-(4-Chlorophenyl)-6-(diethoxymethyl)-2,4-pyrimidinediamine

  • Molecular FormulaC15H19ClN4O2
  • Average mass322.790 Da
  • Monoisotopic mass322.119659 Da
  • ChemSpider ID233291

More details:

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

2,4-Pyrimidinediamine, 5-(4-chlorophenyl)-6-(diethoxymethyl)- [ACD/Index Name]
5-(4-Chlorophenyl)-6-(diethoxymethyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-(4-Chlorophényl)-6-(diéthoxyméthyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-6-(diethoxymethyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
17005-28-6 [RN]
17076-69-6 [RN]
5-(4-chlorophenyl)-6-(diethoxymethyl)pyrimidine-2,4-diamine
ZINC04632919

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

NSC101560 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.1±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 42.05
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 42.05
ACD/KOC (pH 7.4): 484.54
Polar Surface Area: 96 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 253.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  261.7
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.710E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -11.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7508
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9920  (months      )
   Biowin4 (Primary Survey Model) :   2.9804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4317
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0921
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4472 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.08
      Log Koc:  1.969 

 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 = 0.686 (BCF = 4.852)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+010  hours   (4.459E+008 days)
    Half-Life from Model Lake : 1.167E+011  hours   (4.864E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       8.5e-006        1.17         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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