ChemSpider 2D Image | 1-(3-Chloropropyl)-2-benzimidazolidinone | C10H11ClN2O

1-(3-Chloropropyl)-2-benzimidazolidinone

  • Molecular FormulaC10H11ClN2O
  • Average mass210.660 Da
  • Monoisotopic mass210.055984 Da
  • ChemSpider ID1415027

More details:

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

1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-(3-Chloropropyl)-2-benzimidazolidinone
1-(3-Chlorpropyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
263-731-6 [EINECS]
2H-Benzimidazol-2-one, 1-(3-chloropropyl)-1,3-dihydro- [ACD/Index Name]
62780-89-6 [RN]
MFCD00044896 [MDL number]
[57808-66-9] [RN]
[62780-89-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ChemDiv2_000053 [DBID]
EU-0066726 [DBID]
ZINC02168830 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.571
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.22
    ACD/KOC (pH 5.5): 454.51
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.22
    ACD/KOC (pH 7.4): 454.51
    Polar Surface Area: 32 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 167.6±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  446.2
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -6.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5359
   Biowin2 (Non-Linear Model)     :   0.1376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2676
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5177
 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):  0.00544 Pa (4.08E-005 mm Hg)
  Log Koa (Koawin est  ): 8.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000551 
       Octanol/air (Koa) model:  0.000174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0423 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8755 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.8
      Log Koc:  2.429 

 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 = 1.046 (BCF = 11.12)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+005  hours   (5515 days)
    Half-Life from Model Lake : 1.444E+006  hours   (6.017E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.0509          9.21         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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