ChemSpider 2D Image | N~2~-(5,6-Dichloro-1H-benzimidazol-2-yl)-N~4~-[3-(diethylamino)propyl]-6-methyl-2,4-pyrimidinediamine | C19H25Cl2N7

N2-(5,6-Dichloro-1H-benzimidazol-2-yl)-N4-[3-(diethylamino)propyl]-6-methyl-2,4-pyrimidinediamine

  • Molecular FormulaC19H25Cl2N7
  • Average mass422.355 Da
  • Monoisotopic mass421.154846 Da
  • ChemSpider ID418877

More details:

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

2,4-Pyrimidinediamine, N2-(5,6-dichloro-1H-benzimidazol-2-yl)-N4-[3-(diethylamino)propyl]-6-methyl- [ACD/Index Name]
N2-(5,6-Dichlor-1H-benzimidazol-2-yl)-N4-[3-(diethylamino)propyl]-6-methyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N2-(5,6-Dichloro-1H-benzimidazol-2-yl)-N4-[3-(diethylamino)propyl]-6-methyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
N2-(5,6-Dichloro-1H-benzimidazol-2-yl)-N4-[3-(diéthylamino)propyl]-6-méthyl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]

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

AIDS088433 [DBID]
AIDS-088433 [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: 648.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.8±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 6.98
Polar Surface Area: 82 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 313.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-014  (Modified Grain method)
    Subcooled liquid VP: 3.26E-011 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):  3.043
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -14.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4365
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2531  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3344  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2862
 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):  4.35E-009 Pa (3.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  690 
       Octanol/air (Koa) model:  2.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.6748 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.814 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.855E+004
      Log Koc:  4.586 

 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 = 2.791 (BCF = 617.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+013  hours   (5.039E+011 days)
    Half-Life from Model Lake : 1.319E+014  hours   (5.497E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       7.89e-006       0.66         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  5.8             3.89e+004    0          
     Persistence Time: 8.61e+003 hr

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