ChemSpider 2D Image | 5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)-4-pyrimidinamine | C19H18Cl2N4O2

5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)-4-pyrimidinamine

  • Molecular FormulaC19H18Cl2N4O2
  • Average mass405.278 Da
  • Monoisotopic mass404.080688 Da
  • ChemSpider ID395235

More details:

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

5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)-4-pyrimidinamine [ACD/IUPAC Name]
5-(Aminométhyl)-6-(2,4-dichlorophényl)-2-(3,5-diméthoxyphényl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE
5-(Aminomethyl)-6-(2,4-dichlorphenyl)-2-(3,5-dimethoxyphenyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Pyrimidinemethanamine, 4-amino-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)- [ACD/Index Name]
5AP
Aminomethylpyrimidine 1e

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.9±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 63.58
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 98.60
ACD/KOC (pH 7.4): 883.78
Polar Surface Area: 96 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 300.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-012  (Modified Grain method)
    Subcooled liquid VP: 6.55E-010 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):  136.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.641 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -16.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3737
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2208
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4520
 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):  8.73E-008 Pa (6.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.4 
       Octanol/air (Koa) model:  2.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3454 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+004
      Log Koc:  4.362 

 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 = 1.396 (BCF = 24.89)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.862E+014  hours   (3.693E+013 days)
    Half-Life from Model Lake : 9.668E+015  hours   (4.028E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       7.19e-009       1.11         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

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