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Search term: FCADOSCBRYTHKO (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ethyl 4-carbamoyl-5-[(4-methoxybenzoyl)amino]-3-methyl-2-thiophenecarboxylate | C17H18N2O5S

Ethyl 4-carbamoyl-5-[(4-methoxybenzoyl)amino]-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID1027565

More details:






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

2-Thiophenecarboxylic acid, 4-(aminocarbonyl)-5-[(4-methoxybenzoyl)amino]-3-methyl-, ethyl ester [ACD/Index Name]
4-Carbamoyl-5-[(4-méthoxybenzoyl)amino]-3-méthyl-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-carbamoyl-5-[(4-methoxybenzoyl)amino]-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 4-carbamoyl-5-[(4-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
Ethyl-4-carbamoyl-5-[(4-methoxybenzoyl)amino]-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
438614-64-3 [RN]
4-Carbamoyl-5-(4-methoxy-benzoylamino)-3-methyl-thiophene-2-carboxylic acid ethyl ester
AC1LOHCP
AGN-PC-0K26X7
AKOS003266243
More...

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

AK-968/12096215 [DBID]
ZINC00995909 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 436.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 218.0±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.32
ACD/KOC (pH 5.5): 901.63
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.32
ACD/KOC (pH 7.4): 901.62
Polar Surface Area: 136 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 271.2±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-010 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):  66.26
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3561
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5508
   Biowin6 (MITI Non-Linear Model):   0.2424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8364
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  4.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5570 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.02
      Log Koc:  1.813 

 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 = 1.009 (BCF = 10.21)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.625E+012  hours   (1.927E+011 days)
    Half-Life from Model Lake : 5.045E+013  hours   (2.102E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.77e-005       6.49         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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