ChemSpider 2D Image | Ethyl 2-amino-5-methyl-4-(4-propylphenyl)-3-thiophenecarboxylate | C17H21NO2S

Ethyl 2-amino-5-methyl-4-(4-propylphenyl)-3-thiophenecarboxylate

  • Molecular FormulaC17H21NO2S
  • Average mass303.419 Da
  • Monoisotopic mass303.129303 Da
  • ChemSpider ID4352927

More details:

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

2-Amino-5-méthyl-4-(4-propylphényl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
350990-23-7 [RN]
3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-(4-propylphenyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-5-methyl-4-(4-propylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
Ethyl-2-amino-5-methyl-4-(4-propylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Amino-5-methyl-4-(4-propyl-phenyl)-thiophene-3-carboxylic acid ethyl ester
Ethyl 2-amino-5-methyl-4-(4-propylphenyl)-thiophene-3-carboxylate
VS-05524

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

MFCD01922164 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 422.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.0±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3530.19
    ACD/KOC (pH 5.5): 12053.35
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3530.21
    ACD/KOC (pH 7.4): 12053.41
    Polar Surface Area: 81 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 266.5±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 8.49E-007 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):  0.556
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.881 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 :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6529
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1138
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2523
 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):  0.000113 Pa (8.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2626 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7882
      Log Koc:  3.897 

 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 = 3.199 (BCF = 1580)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.985E+005  hours   (2.911E+004 days)
    Half-Life from Model Lake :  7.62E+006  hours   (3.175E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0131          1.26         1000       
   Water     8.92            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  23.2            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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