ChemSpider 2D Image | (3R,4S)-4-[(Ethoxycarbonyl)amino]tetrahydro-3-thiophenyl acetate | C9H15NO4S

(3R,4S)-4-[(Ethoxycarbonyl)amino]tetrahydro-3-thiophenyl acetate

  • Molecular FormulaC9H15NO4S
  • Average mass233.285 Da
  • Monoisotopic mass233.072174 Da
  • ChemSpider ID5495125

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-4-[(Ethoxycarbonyl)amino]tetrahydro-3-thiophenyl acetate [ACD/IUPAC Name]
(3R,4S)-4-[(Ethoxycarbonyl)amino]tetrahydro-3-thiophenyl-acetat [German] [ACD/IUPAC Name]
Acétate de (3R,4S)-4-[(éthoxycarbonyl)amino]tétrahydro-3-thiophényle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(3S,4R)-4-(acetyloxy)tetrahydro-3-thienyl]-, ethyl ester [ACD/Index Name]
(3R,4S)-4-((ethoxycarbonyl)amino)tetrahydrothiophen-3-yl acetate
[(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate
30461-35-9 [RN]

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

ZINC04023835 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 170.9±27.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 57.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 119.58
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.61
    ACD/KOC (pH 7.4): 119.57
    Polar Surface Area: 90 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 188.6±5.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0035  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6097
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.762E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -10.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8902
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7771  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4330
   Biowin6 (MITI Non-Linear Model):   0.3404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7137
 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):  0.467 Pa (0.0035 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-006 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000232 
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6561 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.52
      Log Koc:  1.957 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.810E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.815  years  
  Kb Half-Life at pH 7:      78.150  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.922E+008  hours   (1.634E+007 days)
    Half-Life from Model Lake : 4.279E+009  hours   (1.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.19e-005       6.82         1000       
   Water     36              360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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