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Search term: MF = 'C_{8}H_{9}NO_{4}S'
ChemSpider 2D Image | Dimethyl 4-amino-2,3-thiophenedicarboxylate | C8H9NO4S

Dimethyl 4-amino-2,3-thiophenedicarboxylate

  • Molecular FormulaC8H9NO4S
  • Average mass215.226 Da
  • Monoisotopic mass215.025223 Da
  • ChemSpider ID2057907

More details:

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

2,3-Thiophenedicarboxylic acid, 4-amino-, dimethyl ester [ACD/Index Name]
4-Amino-2,3-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
62947-31-3 [RN]
Dimethyl 4-amino-2,3-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl 4-aminothiophene-2,3-dicarboxylate
Dimethyl-4-amino-2,3-thiophendicarboxylat [German] [ACD/IUPAC Name]
[62947-31-3] [RN]
121071-71-4 [RN]
2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate
4-amino-2-methoxycarbonyl-3-thiophenecarboxylate
More...

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

CCRIS 4693 [DBID]
Maybridge1_003840 [DBID]
MFCD00205188 [DBID]
ZINC00082653 [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: 350.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.8±26.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.78
    ACD/KOC (pH 5.5): 151.15
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.78
    ACD/KOC (pH 7.4): 151.15
    Polar Surface Area: 107 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 157.0±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000324  (Modified Grain method)
    Subcooled liquid VP: 0.000922 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):  1.197e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.43e+005 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 :   4.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.665E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -8.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7597
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8868  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6107
   Biowin6 (MITI Non-Linear Model):   0.5343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6474
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.123 Pa (0.000922 mm Hg)
  Log Koa (Koawin est  ): 9.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  0.00052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000881 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7418 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+007  hours   (8.343E+005 days)
    Half-Life from Model Lake : 2.184E+008  hours   (9.101E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000989        4.69         1000       
   Water     37.2            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr

    Click to predict properties on the Chemicalize site


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