ChemSpider 2D Image | 1-Cyclohexyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiourea | C14H18N4OS

1-Cyclohexyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiourea

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID1051235

More details:






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

1-Cyclohexyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiourea [ACD/IUPAC Name]
1-Cyclohexyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-cyclohexyl-N'-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)- [ACD/Index Name]
1-cyclohexyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
1-cyclohexyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)thiourea
5-{[(cyclohexylamino)thioxomethyl]amino}-3-hydrobenzimidazol-2-one
c14h18n4os
MFCD06090877
N-cyclohexyl-N'-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiourea

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

ZINC01061623 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.25
ACD/KOC (pH 5.5): 454.73
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.24
ACD/KOC (pH 7.4): 454.68
Polar Surface Area: 97 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 216.4±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  969.6
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1107.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8195
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1045
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5130
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.3370 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.174 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.3
      Log Koc:  2.349 

 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 = 0.344 (BCF = 2.21)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.489E+010  hours   (6.205E+008 days)
    Half-Life from Model Lake : 1.624E+011  hours   (6.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.24e-006       0.909        1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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