ChemSpider 2D Image | 2-[(2-Cyano-3-methyl-2-butanyl)amino]-2-oxoethyl N-(2-thienylsulfonyl)-beta-alaninate | C15H21N3O5S2

2-[(2-Cyano-3-methyl-2-butanyl)amino]-2-oxoethyl N-(2-thienylsulfonyl)-β-alaninate

  • Molecular FormulaC15H21N3O5S2
  • Average mass387.474 Da
  • Monoisotopic mass387.092255 Da
  • ChemSpider ID10942745

More details:

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

2-[(2-Cyan-3-methyl-2-butanyl)amino]-2-oxoethyl-N-(2-thienylsulfonyl)-β-alaninat [German] [ACD/IUPAC Name]
2-[(2-Cyano-3-methyl-2-butanyl)amino]-2-oxoethyl N-(2-thienylsulfonyl)-β-alaninate [ACD/IUPAC Name]
N-(2-Thiénylsulfonyl)-β-alaninate de 2-[(2-cyano-3-méthyl-2-butanyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
β-Alanine, N-(2-thienylsulfonyl)-, 2-[(1-cyano-1,2-dimethylpropyl)amino]-2-oxoethyl ester [ACD/Index Name]
[(1-cyano-1,2-dimethylpropyl)carbamoyl]methyl 3-(thiophene-2-sulfonamido)propanoate
878220-33-8 [RN]

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: 1.543
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 128.04
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.82
Polar Surface Area: 162 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 297.8±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  200.8
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11780 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -15.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0705
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1344  (months      )
   Biowin4 (Primary Survey Model) :   3.5045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2925
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5071
 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):  4.63E-008 Pa (3.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.8 
       Octanol/air (Koa) model:  1.84E+004 
   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 =  17.0865 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.512 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    :  634.8
      Log Koc:  2.803 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.431E-001  L/mol-sec
  Kb Half-Life at pH 8:      56.064  days   
  Kb Half-Life at pH 7:       1.535  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.198 (BCF = 1.577)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+014  hours   (9.921E+012 days)
    Half-Life from Model Lake : 2.598E+015  hours   (1.082E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.1e-007        15           1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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