ChemSpider 2D Image | N-(4-Isopropylphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide | C23H23NOS

N-(4-Isopropylphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC23H23NOS
  • Average mass361.500 Da
  • Monoisotopic mass361.150024 Da
  • ChemSpider ID2179512

More details:

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

2-phenyl-2-(phenylsulfanyl)-N-[4-(propan-2-yl)phenyl]acetamide
Benzeneacetamide, N-[4-(1-methylethyl)phenyl]-α-(phenylthio)- [ACD/Index Name]
N-(4-Isopropylphenyl)-2-phenyl-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-(4-Isopropylphényl)-2-phényl-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
2-phenyl-2-phenylsulfanyl-N-(4-propan-2-ylphenyl)acetamide
MFCD02860984
N-(4-isopropylphenyl)-2-phenyl-2-(phenylthio)acetamide
N-(4-Isopropyl-phenyl)-2-phenyl-2-phenylsulfanyl-acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13936.51
ACD/KOC (pH 5.5): 32208.52
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13936.80
ACD/KOC (pH 7.4): 32209.20
Polar Surface Area: 54 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 310.8±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  0.04365
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0964
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1403
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8389
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7619 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.641E+005
      Log Koc:  5.751 

 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 = 3.883 (BCF = 7630)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.378E+008  hours   (2.241E+007 days)
    Half-Life from Model Lake : 5.867E+009  hours   (2.444E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0021          5.61         1000       
   Water     3.45            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  47.3            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement