ChemSpider 2D Image | 6-Chloro-N~4~-(2-phenylethyl)-4,5-pyrimidinediamine | C12H13ClN4

6-Chloro-N4-(2-phenylethyl)-4,5-pyrimidinediamine

  • Molecular FormulaC12H13ClN4
  • Average mass248.711 Da
  • Monoisotopic mass248.082870 Da
  • ChemSpider ID87653

More details:

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

4,5-Pyrimidinediamine, 6-chloro-N4-(2-phenylethyl)- [ACD/Index Name]
6-Chlor-N4-(2-phenylethyl)-4,5-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Chloro-N4-(2-phenylethyl)-4,5-pyrimidinediamine [ACD/IUPAC Name]
6-Chloro-N4-(2-phényléthyl)-4,5-pyrimidinediamine [French] [ACD/IUPAC Name]
4,5-Pyrimidinediamine, 6-chloro-N4- (2-phenylethyl)-
4,5-Pyrimidinediamine, 6-chloro-N4-(2-phenylethyl)-
4,5-Pyrimidinediamine, 6-chloro-N4-(2-phenylethyl)- (9CI)
6-chloro-4-N-(2-phenylethyl)pyrimidine-4,5-diamine
6-Chloro-5-amino-4-(2-phenylethylamino)pyrimidine
6-chloro-n4-(2-phenylethyl)pyrimidine-4,5-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 100126 [DBID]
NSC100126 [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: 459.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.37
ACD/KOC (pH 5.5): 853.24
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.49
ACD/KOC (pH 7.4): 854.37
Polar Surface Area: 64 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 186.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-007  (Modified Grain method)
    Subcooled liquid VP: 1.65E-005 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):  1267
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1620
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.0432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2940
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5720
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7518 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1429
      Log Koc:  3.155 

 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 = 0.453 (BCF = 2.835)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.303E+008  hours   (9.594E+006 days)
    Half-Life from Model Lake : 2.512E+009  hours   (1.047E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.89e-005       11.3         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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