ChemSpider 2D Image | N-[(4-Methylphenyl)sulfonyl]glycyl-N-(2-methyl-2-butanyl)-N~2~-(tetrahydro-2-furanylmethyl)valinamide | C24H39N3O5S

N-[(4-Methylphenyl)sulfonyl]glycyl-N-(2-methyl-2-butanyl)-N2-(tetrahydro-2-furanylmethyl)valinamide

  • Molecular FormulaC24H39N3O5S
  • Average mass481.649 Da
  • Monoisotopic mass481.261047 Da
  • ChemSpider ID2457993

More details:

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

N-[(4-Methylphenyl)sulfonyl]glycyl-N-(2-methyl-2-butanyl)-N2-(tetrahydro-2-furanylmethyl)valinamid [German] [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]glycyl-N-(2-methyl-2-butanyl)-N2-(tetrahydro-2-furanylmethyl)valinamide [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]glycyl-N-(2-méthyl-2-butanyl)-N2-(tétrahydro-2-furanylméthyl)valinamide [French] [ACD/IUPAC Name]
Valinamide, N-[(4-methylphenyl)sulfonyl]glycyl-N-(1,1-dimethylpropyl)-N2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]

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

ASN 05452290 [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: 1.529
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.50
ACD/KOC (pH 5.5): 1074.36
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.29
ACD/KOC (pH 7.4): 1054.70
Polar Surface Area: 113 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 421.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-015  (Modified Grain method)
    Subcooled liquid VP: 5.01E-012 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):  2.901
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4619
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2035
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6168
 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):  6.68E-010 Pa (5.01E-012 mm Hg)
  Log Koa (Koawin est  ): 16.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+003 
       Octanol/air (Koa) model:  3.01E+003 
   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 =  69.2589 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.853 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    :  3.21E+004
      Log Koc:  4.506 

 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 = 1.563 (BCF = 36.55)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.385E+011  hours   (3.077E+010 days)
    Half-Life from Model Lake : 8.056E+012  hours   (3.357E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00129         3.71         1000       
   Water     7.35            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.178           3.89e+004    0          
     Persistence Time: 6.17e+003 hr

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