ChemSpider 2D Image | 8-Chloro-1,3-dimethyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]-3,7-dihydro-1H-purine-2,6-dione | C17H17ClN6O3

8-Chloro-1,3-dimethyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H17ClN6O3
  • Average mass388.808 Da
  • Monoisotopic mass388.105072 Da
  • ChemSpider ID6304138

More details:






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

1H-Purine-2,6-dione, 8-chloro-7-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-Chlor-1,3-dimethyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Chloro-1,3-dimethyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Chloro-1,3-diméthyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

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

ZINC06553377 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.27
ACD/KOC (pH 5.5): 418.44
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.27
ACD/KOC (pH 7.4): 418.44
Polar Surface Area: 91 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 244.1±7.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-016  (Modified Grain method)
    Subcooled liquid VP: 7.35E-013 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):  72.88
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.124E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -18.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3800
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1333  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0291
 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):  9.8E-011 Pa (7.35E-013 mm Hg)
  Log Koa (Koawin est  ): 20.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+004 
       Octanol/air (Koa) model:  1.38E+008 
   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 =  67.7024 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   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    :  209.8
      Log Koc:  2.322 

 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 = 0.826 (BCF = 6.7)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.789E+017  hours   (1.162E+016 days)
    Half-Life from Model Lake : 3.042E+018  hours   (1.268E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       7.97e-008       3.79         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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