ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-N~2~-(4-isopropylphenyl)-N~2~-(phenylsulfonyl)glycinamide | C24H34N2O3S

N-(2,4-Dimethyl-3-pentanyl)-N2-(4-isopropylphenyl)-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC24H34N2O3S
  • Average mass430.603 Da
  • Monoisotopic mass430.229004 Da
  • ChemSpider ID1707935

More details:

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

Acetamide, 2-[[4-(1-methylethyl)phenyl](phenylsulfonyl)amino]-N-[2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
N-(2,4-Dimethyl-3-pentanyl)-N2-(4-isopropylphenyl)-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-N2-(4-isopropylphenyl)-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-N2-(4-isopropylphényl)-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N-(2,4-dimethylpentan-3-yl)-N2-(phenylsulfonyl)-N2-[4-(propan-2-yl)phenyl]glycinamide
2-[Benzenesulfonyl-(4-isopropyl-phenyl)-amino]-N-(1-isopropyl-2-methyl-propyl)-acetamide
N1-(1-isopropyl-2-methylpropyl)-N2-(4-isopropylphenyl)-N2-(phenylsulfonyl)glycinamide

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

ZINC02985530 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3077.40
ACD/KOC (pH 5.5): 10925.40
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3077.41
ACD/KOC (pH 7.4): 10925.40
Polar Surface Area: 75 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 386.3±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.02061
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -7.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9355
   Biowin2 (Non-Linear Model)     :   0.8767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4782
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4028
 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):  5.37E-008 Pa (4.03E-010 mm Hg)
  Log Koa (Koawin est  ): 13.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.8 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1229 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.235E+005
      Log Koc:  5.349 

 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 = 3.791 (BCF = 6184)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.595E+006  hours   (1.498E+005 days)
    Half-Life from Model Lake : 3.921E+007  hours   (1.634E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0525          5.45         1000       
   Water     3.48            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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