ChemSpider 2D Image | N-(3-Methyl-1-phenyl-2-butanyl)benzenecarbothioamide | C18H21NS

N-(3-Methyl-1-phenyl-2-butanyl)benzenecarbothioamide

  • Molecular FormulaC18H21NS
  • Average mass283.431 Da
  • Monoisotopic mass283.139465 Da
  • ChemSpider ID2980157

More details:

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

Benzenecarbothioamide, N-[2-methyl-1-(phenylmethyl)propyl]- [ACD/Index Name]
N-(3-Methyl-1-phenyl-2-butanyl)benzenecarbothioamide [ACD/IUPAC Name]
N-(3-Méthyl-1-phényl-2-butanyl)benzènecarbothioamide [French] [ACD/IUPAC Name]
N-(3-Methyl-1-phenyl-2-butanyl)benzolcarbothioamid [German] [ACD/IUPAC Name]
N-(3-Methyl-1-phenylbutan-2-yl)benzenecarbothioamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 405.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.9±26.8 °C
Index of Refraction: 1.595
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3828.08
ACD/KOC (pH 5.5): 12772.78
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3828.16
ACD/KOC (pH 7.4): 12773.05
Polar Surface Area: 44 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 265.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  2.264
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1336
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8624
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3062 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.451E+004
      Log Koc:  4.538 

 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 = 3.662 (BCF = 4595)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4565  hours   (190.2 days)
    Half-Life from Model Lake : 4.994E+004  hours   (2081 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0522          2.48         1000       
   Water     5.9             900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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