ChemSpider 2D Image | Ethyl 2-amino-4-cyclopropyl-3-thiophenecarboxylate | C10H13NO2S

Ethyl 2-amino-4-cyclopropyl-3-thiophenecarboxylate

  • Molecular FormulaC10H13NO2S
  • Average mass211.281 Da
  • Monoisotopic mass211.066696 Da
  • ChemSpider ID586053

More details:

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

120109-75-3 [RN]
2-Amino-4-cyclopropyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-4-cyclopropyl-thiophene-3-carboxylic acid ethyl ester
3-Thiophenecarboxylic acid, 2-amino-4-cyclopropyl-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-cyclopropyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate
Ethyl-2-amino-4-cyclopropyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[120109-75-3] [RN]
3-Thiophenecarboxylicacid, 2-amino-4-cyclopropyl-, ethyl ester
AC1LDR81
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2494/0106068 [DBID]
AN-319/15027002 [DBID]
Enamine_005324 [DBID]
ZINC00035083 [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: 330.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.5±27.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.36
    ACD/KOC (pH 5.5): 846.46
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.36
    ACD/KOC (pH 7.4): 846.47
    Polar Surface Area: 81 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 163.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000352 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):  246.2
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1866.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.623E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6421
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3574
   Biowin6 (MITI Non-Linear Model):   0.2593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2597
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 9.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  0.000294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7513 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.7
      Log Koc:  2.119 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.276 (BCF = 18.88)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+005  hours   (4672 days)
    Half-Life from Model Lake : 1.223E+006  hours   (5.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0569          18.7         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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