ChemSpider 2D Image | MFCD01472169 | C19H20N2O6S

MFCD01472169

  • Molecular FormulaC19H20N2O6S
  • Average mass404.437 Da
  • Monoisotopic mass404.104218 Da
  • ChemSpider ID901391

More details:

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

2-{[2-(2-Nitrophénoxy)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[2-(2-nitrophenoxy)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2-nitrophenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(2-nitrophenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01472169
301692-83-1 [RN]
AC1LKW1B
AC1Q33IF
AGN-PC-0JZUS5
AKOS001598690
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12447038 [DBID]
ZINC00729794 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 673.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 361.1±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1282.18
    ACD/KOC (pH 5.5): 5838.06
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1282.16
    ACD/KOC (pH 7.4): 5837.98
    Polar Surface Area: 139 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 293.5±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.1014
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.563E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8755
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.5303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4889
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  1.05E+005 
   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 =  73.1360 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.755 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    :  4300
      Log Koc:  3.633 

 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 = 2.963 (BCF = 918.3)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.59E+011  hours   (1.496E+010 days)
    Half-Life from Model Lake : 3.916E+012  hours   (1.632E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       7.13e-005       3.51         1000       
   Water     7               1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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