ChemSpider 2D Image | 5-Chloro-1-(4-phenyl-2-butanyl)-1,3,3a,7a-tetrahydro-2H-benzimidazole-2-thione | C17H19ClN2S

5-Chloro-1-(4-phenyl-2-butanyl)-1,3,3a,7a-tetrahydro-2H-benzimidazole-2-thione

  • Molecular FormulaC17H19ClN2S
  • Average mass318.864 Da
  • Monoisotopic mass318.095734 Da
  • ChemSpider ID2200558

More details:

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

2H-Benzimidazole-2-thione, 5-chloro-1,3,3a,7a-tetrahydro-1-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
5-Chlor-1-(4-phenyl-2-butanyl)-1,3,3a,7a-tetrahydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-Chloro-1-(4-phenyl-2-butanyl)-1,3,3a,7a-tetrahydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-Chloro-1-(4-phényl-2-butanyl)-1,3,3a,7a-tétrahydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
(3aS,7aS)-6-chloro-3-[(2S)-4-phenylbutan-2-yl]-3a,7a-dihydro-1H-benzimidazole-2-thione
486997-47-1 [RN]
5-chloro-1-(1-methyl-3-phenylpropyl)-3a,7a-dihydro-1H-benzimidazole-2-thiol
5-Chloro-1-(1-methyl-3-phenyl-propyl)-3a,7a-dihydro-1H-benzoimidazole-2-thiol
5-Chloro-1-(4-phenylbutan-2-yl)-3a,7a-dihydro-1H-benzo[d]imidazole-2-thiol
6-chloro-3-(1-methyl-3-phenylpropyl)-3,3a,7a-trihydrobenzimidazole-2-thiol
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 882.09
ACD/KOC (pH 5.5): 4466.81
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.10
ACD/KOC (pH 7.4): 4466.85
Polar Surface Area: 47 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 251.9±5.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-009  (Modified Grain method)
    Subcooled liquid VP: 4.69E-007 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):  22.59
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023398 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8773
   Biowin2 (Non-Linear Model)     :   0.8449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2143  (months      )
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4883
 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):  6.25E-005 Pa (4.69E-007 mm Hg)
  Log Koa (Koawin est  ): 9.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.09 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0712 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.893817 E-17 cm3/molecule-sec
      Half-Life =     0.234 Days (at 7E11 mol/cm3)
      Half-Life =      5.620 Hrs
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.519E+004
      Log Koc:  4.546 

 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 = 2.575 (BCF = 375.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+004  hours   (504.3 days)
    Half-Life from Model Lake : 1.322E+005  hours   (5507 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0243          0.941        1000       
   Water     12.5            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  6.87            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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