ChemSpider 2D Image | 2,4-Diamino-5-(2,4-dichlorobenzyl)pyrimidine | C11H10Cl2N4

2,4-Diamino-5-(2,4-dichlorobenzyl)pyrimidine

  • Molecular FormulaC11H10Cl2N4
  • Average mass269.130 Da
  • Monoisotopic mass268.028259 Da
  • ChemSpider ID8953669

More details:

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

2,4-Diamino-5-(2,4-dichlorobenzyl)pyrimidine
2,4-Pyrimidinediamine, 5-[(2,4-dichlorophenyl)methyl]- [ACD/Index Name]
5-(2,4-Dichlorbenzyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-(2,4-Dichlorobenzyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-(2,4-Dichlorobenzyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-(2,4-Dichlorobenzyl)pyrimidine-2,4-diamine
65321-42-8 [RN]
5-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine
MFCD09877840

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 508.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.0±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 4.36
    ACD/KOC (pH 5.5): 43.39
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 65.96
    ACD/KOC (pH 7.4): 657.20
    Polar Surface Area: 78 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 183.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.45E-006 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):  133.6
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.908 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 :   6.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -8.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1583
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8465  (months      )
   Biowin4 (Primary Survey Model) :   2.8435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4144
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0276
 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):  0.00046 Pa (3.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00652 
       Octanol/air (Koa) model:  0.0307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.343 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6436 E-12 cm3/molecule-sec
      Half-Life =     2.936 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1467
      Log Koc:  3.166 

 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 = 1.230 (BCF = 16.99)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+007  hours   (6.322E+005 days)
    Half-Life from Model Lake : 1.655E+008  hours   (6.897E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.000474        70.5         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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