ChemSpider 2D Image | 2-{[4-(tert-butyl)benzoyl]amino}ethyl 4-(tert-butyl)benzene-1-carbothioate | C24H31NO2S

2-{[4-(tert-butyl)benzoyl]amino}ethyl 4-(tert-butyl)benzene-1-carbothioate

  • Molecular FormulaC24H31NO2S
  • Average mass397.573 Da
  • Monoisotopic mass397.207550 Da
  • ChemSpider ID2080040

More details:

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

2-{[4-(tert-butyl)benzoyl]amino}ethyl 4-(tert-butyl)benzene-1-carbothioate
4-(2-Méthyl-2-propanyl)benzènecarbothioate de S-(2-{[4-(2-méthyl-2-propanyl)benzoyl]amino}éthyle) [French] [ACD/IUPAC Name]
Benzenecarbothioic acid, 4-(1,1-dimethylethyl)-, S-[2-[[4-(1,1-dimethylethyl)benzoyl]amino]ethyl] ester [ACD/Index Name]
S-(2-{[4-(2-Methyl-2-propanyl)benzoyl]amino}ethyl) 4-(2-methyl-2-propanyl)benzenecarbothioate [ACD/IUPAC Name]
S-(2-{[4-(2-Methyl-2-propanyl)benzoyl]amino}ethyl)-4-(2-methyl-2-propanyl)benzolcarbothioat [German] [ACD/IUPAC Name]

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

Maybridge1_002209 [DBID]
ZINC04300748 [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: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28227.70
ACD/KOC (pH 5.5): 53379.98
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28227.70
ACD/KOC (pH 7.4): 53379.98
Polar Surface Area: 71 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 369.6±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-009 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):  0.00429
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -9.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4006
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8421  (months      )
   Biowin4 (Primary Survey Model) :   3.1727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5891
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 16.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  6.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7560 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+005
      Log Koc:  5.002 

 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 = 4.591 (BCF = 3.903e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+008  hours   (6.737E+006 days)
    Half-Life from Model Lake : 1.764E+009  hours   (7.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00699         10.4         1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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