ChemSpider 2D Image | Isopropyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate | C17H20N2O4S

Isopropyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC17H20N2O4S
  • Average mass348.417 Da
  • Monoisotopic mass348.114380 Da
  • ChemSpider ID763709

More details:

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

2-Amino-5-[(2-méthoxyphényl)carbamoyl]-4-méthyl-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
350997-03-4 [RN]
3-Thiophenecarboxylic acid, 2-amino-5-[[(2-methoxyphenyl)amino]carbonyl]-4-methyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
Isopropyl-2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
2-Amino-5-(2-methoxy-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid isopropyl ester
isopropyl 2-amino-5-((2-methoxyphenyl)carbamoyl)-4-methylthiophene-3-carboxylate
ISOPROPYL 2-AMINO-5-([(2-METHOXYPHENYL)AMINO]CARBONYL)-4-METHYLTHIOPHENE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0046674.P001 [DBID]
CBMicro_046556 [DBID]
MFCD01993625 [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: 463.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.9±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.55
    ACD/KOC (pH 5.5): 2101.10
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.55
    ACD/KOC (pH 7.4): 2101.08
    Polar Surface Area: 119 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 271.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-011  (Modified Grain method)
    Subcooled liquid VP: 5.45E-009 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):  55.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5077 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 :   1.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -14.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9188
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2473  (months      )
   Biowin4 (Primary Survey Model) :   3.6797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8178
 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):  7.27E-007 Pa (5.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13 
       Octanol/air (Koa) model:  8.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4042 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.3
      Log Koc:  2.727 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.157 (BCF = 14.36)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.281E+012  hours   (2.617E+011 days)
    Half-Life from Model Lake : 6.852E+013  hours   (2.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       2.52e-007       1.26         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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