ChemSpider 2D Image | N~4~-Benzyl-6-chloro-N~4~-methyl-2,4-pyrimidinediamine | C12H13ClN4

N4-Benzyl-6-chloro-N4-methyl-2,4-pyrimidinediamine

  • Molecular FormulaC12H13ClN4
  • Average mass248.711 Da
  • Monoisotopic mass248.082870 Da
  • ChemSpider ID1223134

More details:

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

2,4-Pyrimidinediamine, 6-chloro-N4-methyl-N4-(phenylmethyl)- [ACD/Index Name]
N4-Benzyl-6-chlor-N4-methyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-Benzyl-6-chloro-N4-methyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-Benzyl-6-chloro-N4-méthyl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
860650-68-6 [RN]
MFCD03305471 [MDL number]
N-(2-amino-6-chloro-4-pyrimidinyl)-N-benzyl-N-methylamine
N4-Benzyl-6-chloro-N4-methyl-2,4-pyrimidinediamine
N4-benzyl-6-chloro-N4-methylpyrimidine-2,4-diamine

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

ZINC01395140 [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: 482.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.8±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 116.65
    ACD/KOC (pH 5.5): 1039.63
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.65
    ACD/KOC (pH 7.4): 1075.24
    Polar Surface Area: 55 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 188.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  379.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -5.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1358
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0752  (months      )
   Biowin4 (Primary Survey Model) :   2.9321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2701
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3602
 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):  0.00392 Pa (2.94E-005 mm Hg)
  Log Koa (Koawin est  ): 7.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0269 
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.000281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9510 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  923.5
      Log Koc:  2.965 

 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 = 0.924 (BCF = 8.404)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4199  hours   (174.9 days)
    Half-Life from Model Lake : 4.594E+004  hours   (1914 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0542          1.22         1000       
   Water     28              1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement