ChemSpider 2D Image | 1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-one | C9H10N2O

1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID201758

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

1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Diméthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1,3-dimethyl- [ACD/Index Name]
[3097-21-0]
1, 3-Dimethylbenzimidazol-2(3H)-one
1,​3-​dimethyl-​1,​3-​dihydro-​2h-​benzimidazol-​2-​one
1,???3-???dimethyl-???1,???3-???dihydro-???2h-???benzimidazol-???2-???one
1,3-Dimethyl-1,3-dihydrobenzoimidazol-2-one
1,3-Dimethyl-1,3-dihydro-benzoimidazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0099845 [DBID]
NSC27983 [DBID]
ZINC00073681 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 240.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 97.1±10.5 °C
Index of Refraction: 1.584
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 151.04
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 151.04
Polar Surface Area: 24 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 137.1±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) =  1.46
    Log Kow (Exper. database match) =  1.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00115  (Modified Grain method)
    Subcooled liquid VP: 0.00369 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):  3788
       log Kow used: 1.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.479E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (exp database)
  Log Kaw used:  -5.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.492 Pa (0.00369 mm Hg)
  Log Koa (Koawin est  ): 6.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  8.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00022 
       Mackay model           :  0.000488 
       Octanol/air (Koa) model:  6.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6105 E-12 cm3/molecule-sec
      Half-Life =     1.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.85
      Log Koc:  1.715 

 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 = 0.424 (BCF = 2.656)
       log Kow used: 1.46 (expkow database)

 Volatilization from Water:
    Henry LC:  2.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3518  hours   (146.6 days)
    Half-Life from Model Lake : 3.849E+004  hours   (1604 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.77            33.7         1000       
   Water     35              360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 460 hr




                    

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