ChemSpider 2D Image | Thiophene-3-carboxylic acid, 4,5-dihydro-2-amino-5-benzoyl-4-phenyl-, ethyl ester | C20H19NO3S

Thiophene-3-carboxylic acid, 4,5-dihydro-2-amino-5-benzoyl-4-phenyl-, ethyl ester

  • Molecular FormulaC20H19NO3S
  • Average mass353.435 Da
  • Monoisotopic mass353.108551 Da
  • ChemSpider ID495636

More details:

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

3,4-Dideoxy-4-(ethoxycarbonyl)-1,3-diphenyl-2-thiopent-4-enodialdo-5,2-furanosylamine [ACD/IUPAC Name]
3,4-Didésoxy-4-(éthoxycarbonyl)-1,3-diphényl-2-thiopent-4-énodialdo-5,2-furanosylamine [French] [ACD/IUPAC Name]
Pent-4-enodialdo-5,2-furanosylamine, 3,4-dideoxy-4-(ethoxycarbonyl)-1,3-diphenyl-2-thio- [ACD/Index Name]
Thiophene-3-carboxylic acid, 4,5-dihydro-2-amino-5-benzoyl-4-phenyl-, ethyl ester
2-Amino-5-benzoyl-4-phenyl-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester

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

A0369/0017017 [DBID]
ChemDiv1_024663 [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: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.93
ACD/KOC (pH 5.5): 3168.95
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 556.14
ACD/KOC (pH 7.4): 3210.59
Polar Surface Area: 95 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 280.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  37.49
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2250
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1799
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 13.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6413 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.469E+004
      Log Koc:  4.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.350 (BCF = 22.39)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+008  hours   (1.398E+007 days)
    Half-Life from Model Lake : 3.661E+009  hours   (1.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00027         3.28         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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