ChemSpider 2D Image | methyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate | C9H11NO2S

methyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC9H11NO2S
  • Average mass197.254 Da
  • Monoisotopic mass197.051056 Da
  • ChemSpider ID2096646

More details:

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

184174-80-9 [RN]
2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, methyl ester [ACD/Index Name]
methyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
?Anthranilicacid,N-Boc-4,5-dimethoxy
[184174-80-9] [RN]
2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
More...

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

MFCD00625612 [DBID]
AG-690/33033047 [DBID]
BAS 00750800 [DBID]
Enamine_005617 [DBID]
ZINC03684633 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H33412
      36/37/38 Alfa Aesar H33412
      H315-H319-H335 Alfa Aesar H33412
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H33412
      Warning Alfa Aesar H33412

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 182.8±27.9 °C
Index of Refraction: 1.632
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.57
ACD/KOC (pH 5.5): 833.89
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.57
ACD/KOC (pH 7.4): 833.90
Polar Surface Area: 81 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 148.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000576 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):  591.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5913.2 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 :   4.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.1254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2870
 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):  0.0768 Pa (0.000576 mm Hg)
  Log Koa (Koawin est  ): 8.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.0158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5924 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.38
      Log Koc:  1.854 

 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 = 0.998 (BCF = 9.945)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+005  hours   (7213 days)
    Half-Life from Model Lake : 1.889E+006  hours   (7.869E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0263          1.27         1000       
   Water     22.5            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


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