ChemSpider 2D Image | N-Cyclohexyl-4-methoxybenzenecarbothioamide | C14H19NOS

N-Cyclohexyl-4-methoxybenzenecarbothioamide

  • Molecular FormulaC14H19NOS
  • Average mass249.372 Da
  • Monoisotopic mass249.118729 Da
  • ChemSpider ID840163

More details:

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

Benzenecarbothioamide, N-cyclohexyl-4-methoxy- [ACD/Index Name]
N-Cyclohexyl-4-methoxybenzenecarbothioamide [ACD/IUPAC Name]
N-Cyclohexyl-4-méthoxybenzènecarbothioamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-methoxybenzolcarbothioamid [German] [ACD/IUPAC Name]
68055-29-8 [RN]
N-Cyclohexyl-4-methoxybenzothioamide

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

MLS000581217 [DBID]
SMR000199831 [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: 364.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.3±28.4 °C
Index of Refraction: 1.583
Molar Refractivity: 74.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.99
ACD/KOC (pH 5.5): 1722.44
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.00
ACD/KOC (pH 7.4): 1722.52
Polar Surface Area: 53 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 222.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-006  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  35.52
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9709
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.2866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5757
 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):  0.0117 Pa (8.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0092 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9882 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.2
      Log Koc:  2.467 

 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 = 2.758 (BCF = 572.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9997  hours   (416.5 days)
    Half-Life from Model Lake : 1.092E+005  hours   (4550 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0721          2.07         1000       
   Water     14.7            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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