ChemSpider 2D Image | Methyl 5-amino-2-thiophenecarboxylate | C6H7NO2S

Methyl 5-amino-2-thiophenecarboxylate

  • Molecular FormulaC6H7NO2S
  • Average mass157.190 Da
  • Monoisotopic mass157.019745 Da
  • ChemSpider ID5475268

More details:

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

14597-58-1 [RN]
2-Thiophenecarboxylic acid, 5-amino-, methyl ester [ACD/Index Name]
5-Amino-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Aminothiophene-2-carboxylic acid methyl ester
Methyl 5-amino-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 5-aminothiophene-2-carboxylate
Methyl-5-amino-2-thiophencarboxylat [German] [ACD/IUPAC Name]
[14597-58-1] [RN]
4-[(3-amino-4-methylphenyl)methyl]benzene-1,3-diamine
5-Amino-2-thiophenecarboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04219053 [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: 304.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.1±22.3 °C
Index of Refraction: 1.598
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 102.72
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.54
ACD/KOC (pH 7.4): 102.72
Polar Surface Area: 81 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 119.1±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00357  (Modified Grain method)
    Subcooled liquid VP: 0.00864 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):  1.673e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1855e+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 :   6.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.9502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4474
   Biowin6 (MITI Non-Linear Model):   0.3699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4597
 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):  1.15 Pa (0.00864 mm Hg)
  Log Koa (Koawin est  ): 7.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  4.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.41E-005 
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.000386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2511 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.38
      Log Koc:  1.056 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+005  hours   (4586 days)
    Half-Life from Model Lake : 1.201E+006  hours   (5.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0869          1.52         1000       
   Water     40.1            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 464 hr

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