ChemSpider 2D Image | N-(4-Cyclohexylphenyl)-4-methylbenzenecarbothioamide | C20H23NS

N-(4-Cyclohexylphenyl)-4-methylbenzenecarbothioamide

  • Molecular FormulaC20H23NS
  • Average mass309.468 Da
  • Monoisotopic mass309.155121 Da
  • ChemSpider ID2272786

More details:

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

Benzenecarbothioamide, N-(4-cyclohexylphenyl)-4-methyl- [ACD/Index Name]
N-(4-Cyclohexylphenyl)-4-methylbenzenecarbothioamide [ACD/IUPAC Name]
N-(4-Cyclohexylphényl)-4-méthylbenzènecarbothioamide [French] [ACD/IUPAC Name]
N-(4-Cyclohexylphenyl)-4-methylbenzolcarbothioamid [German] [ACD/IUPAC Name]
147701-86-8 [RN]
BENZENECARBOTHIOAMIDE,N-(4-CYCLOHEXYLPHENYL)-4-METHYL-
Thiobenzanilide der.

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

AIDS044860 [DBID]
AIDS-044860 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 439.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.5±29.6 °C
Index of Refraction: 1.641
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9200.38
ACD/KOC (pH 5.5): 23926.63
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9198.07
ACD/KOC (pH 7.4): 23920.61
Polar Surface Area: 44 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 273.7±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.57E-006 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):  0.04466
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.680E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -4.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9197
   Biowin2 (Non-Linear Model)     :   0.9213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5484
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5763 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.795E+004
      Log Koc:  4.446 

 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 = 4.154 (BCF = 1.426e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2152  hours   (89.67 days)
    Half-Life from Model Lake : 2.362E+004  hours   (984.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0577          3.8          1000       
   Water     3.03            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  63.7            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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