ChemSpider 2D Image | N-(4-Butylphenyl)-3-methylbenzenecarbothioamide | C18H21NS

N-(4-Butylphenyl)-3-methylbenzenecarbothioamide

  • Molecular FormulaC18H21NS
  • Average mass283.431 Da
  • Monoisotopic mass283.139465 Da
  • ChemSpider ID2275933

More details:

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

Benzenecarbothioamide, N-(4-butylphenyl)-3-methyl- [ACD/Index Name]
N-(4-Butylphenyl)-3-methylbenzenecarbothioamide [ACD/IUPAC Name]
N-(4-Butylphényl)-3-méthylbenzènecarbothioamide [French] [ACD/IUPAC Name]
N-(4-Butylphenyl)-3-methylbenzolcarbothioamid [German] [ACD/IUPAC Name]

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

AIDS162369 [DBID]
AIDS-162369 [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: 406.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.9±29.6 °C
Index of Refraction: 1.629
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4414.25
ACD/KOC (pH 5.5): 14144.31
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4413.25
ACD/KOC (pH 7.4): 14141.08
Polar Surface Area: 44 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 258.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-007  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  0.3029
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -4.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0405
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3341
 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):  0.00103 Pa (7.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.00316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0948 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1993 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7877
      Log Koc:  3.896 

 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 = 3.541 (BCF = 3476)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1602  hours   (66.74 days)
    Half-Life from Model Lake : 1.762E+004  hours   (734 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0875          3.82         1000       
   Water     7.1             900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  46.2            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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