ChemSpider 2D Image | Methyl 4-Boc-aminothiophene-3-carboxylate | C11H15NO4S

Methyl 4-Boc-aminothiophene-3-carboxylate

  • Molecular FormulaC11H15NO4S
  • Average mass257.306 Da
  • Monoisotopic mass257.072174 Da
  • ChemSpider ID8928954

More details:

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

161940-20-1 [RN]
3-Thiophenecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester [ACD/Index Name]
4-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-TERT-BUTOXYCARBONYLAMINOTHIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-[(tert-butoxycarbonyl)amino]thiophene-3-carboxylate
Methyl 4-[[(1,1-dimethylethoxy)carbonyl]amino]- 3-thiophenecarboxylate
Methyl 4-Boc-aminothiophene-3-carboxylate
Methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
T5SJ CVO1 DMVO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 316.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 145.0±23.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.37
    ACD/KOC (pH 5.5): 1258.96
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.37
    ACD/KOC (pH 7.4): 1258.95
    Polar Surface Area: 93 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 205.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000297  (Modified Grain method)
    Subcooled liquid VP: 0.000795 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):  92.97
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3326
   Biowin6 (MITI Non-Linear Model):   0.2108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1646
 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):  0.106 Pa (0.000795 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7037 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.51
      Log Koc:  1.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.024E-002  L/mol-sec
  Kb Half-Life at pH 8:     199.365  days   
  Kb Half-Life at pH 7:       5.458  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.432 (BCF = 27.06)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.247E+006  hours   (2.186E+005 days)
    Half-Life from Model Lake : 5.724E+007  hours   (2.385E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0014          3.79         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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