ChemSpider 2D Image | 1-[1-(2-Chlorophenyl)-2-oxocyclohexyl]-3-(4-ethylphenyl)-1-methylthiourea | C22H25ClN2OS

1-[1-(2-Chlorophenyl)-2-oxocyclohexyl]-3-(4-ethylphenyl)-1-methylthiourea

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID3135682

More details:






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

1-[1-(2-Chlorophenyl)-2-oxocyclohexyl]-3-(4-ethylphenyl)-1-methylthiourea [ACD/IUPAC Name]
1-[1-(2-Chlorophényl)-2-oxocyclohexyl]-3-(4-éthylphényl)-1-méthylthiourée [French] [ACD/IUPAC Name]
1-[1-(2-Chlorphenyl)-2-oxocyclohexyl]-3-(4-ethylphenyl)-1-methylthioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N'-(4-ethylphenyl)-N-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2601.57
ACD/KOC (pH 5.5): 9687.70
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2601.49
ACD/KOC (pH 7.4): 9687.42
Polar Surface Area: 64 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 321.6±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  0.2485
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.015E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4620
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0728
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3846
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.2179 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.427E+004
      Log Koc:  4.155 

 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 = 3.892 (BCF = 7795)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+006  hours   (9.578E+004 days)
    Half-Life from Model Lake : 2.508E+007  hours   (1.045E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00767         1.93         1000       
   Water     1.56            4.32e+003    1000       
   Soil      51.4            8.64e+003    1000       
   Sediment  47              3.89e+004    0          
     Persistence Time: 9.48e+003 hr




                    

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