ChemSpider 2D Image | N-(2,2-Dimethoxyethyl)-N~2~-[(4-methylphenyl)sulfonyl]isoleucinamide | C17H28N2O5S

N-(2,2-Dimethoxyethyl)-N2-[(4-methylphenyl)sulfonyl]isoleucinamide

  • Molecular FormulaC17H28N2O5S
  • Average mass372.480 Da
  • Monoisotopic mass372.171906 Da
  • ChemSpider ID2866134

More details:

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

N-(2,2-Dimethoxyethyl)-N2-[(4-methylphenyl)sulfonyl]isoleucinamid [German] [ACD/IUPAC Name]
N-(2,2-Dimethoxyethyl)-N2-[(4-methylphenyl)sulfonyl]isoleucinamide [ACD/IUPAC Name]
N-(2,2-Diméthoxyéthyl)-N2-[(4-méthylphényl)sulfonyl]isoleucinamide [French] [ACD/IUPAC Name]
Pentanamide, N-(2,2-dimethoxyethyl)-3-methyl-2-[[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
N1-(2,2-dimethoxyethyl)-N2-[(4-methylphenyl)sulfonyl]isoleucinamide

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: 1.511
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.27
ACD/KOC (pH 5.5): 380.59
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.83
ACD/KOC (pH 7.4): 374.68
Polar Surface Area: 102 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 324.7±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-011  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  559.9
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5795.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1403
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2296  (months      )
   Biowin4 (Primary Survey Model) :   3.4278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2436
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7636
 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):  1.33E-006 Pa (9.94E-009 mm Hg)
  Log Koa (Koawin est  ): 13.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  3.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2604 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.9
      Log Koc:  2.380 

 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 = 0.118 (BCF = 1.312)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.855E+010  hours   (2.439E+009 days)
    Half-Life from Model Lake : 6.387E+011  hours   (2.661E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.64e-005       5.21         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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