ChemSpider 2D Image | 2-{[(Benzylsulfanyl)acetyl]amino}-N-isobutylbenzamide | C20H24N2O2S

2-{[(Benzylsulfanyl)acetyl]amino}-N-isobutylbenzamide

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID1146542

More details:

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

2-{[(Benzylsulfanyl)acetyl]amino}-N-isobutylbenzamid [German] [ACD/IUPAC Name]
2-{[(Benzylsulfanyl)acetyl]amino}-N-isobutylbenzamide [ACD/IUPAC Name]
2-{[2-(Benzylsulfanyl)acétyl]amino}-N-isobutylbenzamide [French] [ACD/IUPAC Name]
Benzamide, N-(2-methylpropyl)-2-[[2-[(phenylmethyl)thio]acetyl]amino]- [ACD/Index Name]
2-(2-Benzylsulfanyl-acetylamino)-N-isobutyl-benzamide
2-[(2-BENZYLSULFANYLACETYL)AMINO]-N-(2-METHYLPROPYL)BENZAMIDE
2-[2-(BENZYLSULFANYL)ACETAMIDO]-N-(2-METHYLPROPYL)BENZAMIDE
2-{[(benzylsulfanyl)acetyl]amino}-N-(2-methylpropyl)benzamide
2-{[(benzylthio)acetyl]amino}-N-isobutylbenzamide
benzamide, N-(2-methylpropyl)-2-[[[(phenylmethyl)thio]acetyl]amino]-

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

BIM-0013439.P001 [DBID]
CBMicro_013278 [DBID]
MLS000533882 [DBID]
SMR000141319 [DBID]
ZINC01216785 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±27.3 °C
Index of Refraction: 1.608
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 920.69
ACD/KOC (pH 5.5): 4605.88
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 920.69
ACD/KOC (pH 7.4): 4605.88
Polar Surface Area: 84 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 303.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  0.4738
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.376E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1262
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0279
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2207
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  1.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5439 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.327E+004
      Log Koc:  4.123 

 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 = 2.976 (BCF = 946.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.21E+010  hours   (2.588E+009 days)
    Half-Life from Model Lake : 6.775E+011  hours   (2.823E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000809        5.89         1000       
   Water     9.16            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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