ChemSpider 2D Image | N~2~-(2-Thienylsulfonyl)-N-(3,4,5-trimethoxybenzyl)valinamide | C19H26N2O6S2

N2-(2-Thienylsulfonyl)-N-(3,4,5-trimethoxybenzyl)valinamide

  • Molecular FormulaC19H26N2O6S2
  • Average mass442.549 Da
  • Monoisotopic mass442.123230 Da
  • ChemSpider ID20423059

More details:

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

Butanamide, 3-methyl-2-[(2-thienylsulfonyl)amino]-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
N2-(2-Thienylsulfonyl)-N-(3,4,5-trimethoxybenzyl)valinamid [German] [ACD/IUPAC Name]
N2-(2-Thienylsulfonyl)-N-(3,4,5-trimethoxybenzyl)valinamide [ACD/IUPAC Name]
N2-(2-Thiénylsulfonyl)-N-(3,4,5-triméthoxybenzyl)valinamide [French] [ACD/IUPAC Name]
N2-(2-thienylsulfonyl)-N1-(3,4,5-trimethoxybenzyl)valinamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.42
ACD/KOC (pH 5.5): 352.71
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.20
ACD/KOC (pH 7.4): 335.74
Polar Surface Area: 140 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 351.4±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-011 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):  61.89
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1427
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   3.6460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0060
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4118
 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):  8.16E-009 Pa (6.12E-011 mm Hg)
  Log Koa (Koawin est  ): 15.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  2.14E+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 = 236.3625 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 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    :  4.753E+004
      Log Koc:  4.677 

 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 = 0.588 (BCF = 3.873)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.402E+012  hours   (3.918E+011 days)
    Half-Life from Model Lake : 1.026E+014  hours   (4.274E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.89e-005       1.09         1000       
   Water     30.8            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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