ChemSpider 2D Image | Methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate | C18H21NO5S

Methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC18H21NO5S
  • Average mass363.428 Da
  • Monoisotopic mass363.114044 Da
  • ChemSpider ID862025

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

2-[(3,5-Diméthoxybenzoyl)amino]-4-éthyl-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
Methyl-2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(3,5-Dimethoxy-benzoylamino)-4-ethyl-5-methyl-thiophene-3-carboxylic acid methyl ester
354545-92-9 [RN]
AC1LKQVP
AC1Q2SSI
AGN-PC-0JZ4IQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37129061 [DBID]
ZINC00649916 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 999.14
    ACD/KOC (pH 5.5): 4883.50
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 999.13
    ACD/KOC (pH 7.4): 4883.46
    Polar Surface Area: 102 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 292.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  1.61
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3320
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2161  (months      )
   Biowin4 (Primary Survey Model) :   3.7750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.2029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3020
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  3.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0888 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252
      Log Koc:  2.401 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.459 (BCF = 287.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+010  hours   (1.922E+009 days)
    Half-Life from Model Lake : 5.031E+011  hours   (2.096E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.32e-005       1.55         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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