ChemSpider 2D Image | ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate | C12H17NO2S

ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC12H17NO2S
  • Average mass239.334 Da
  • Monoisotopic mass239.097992 Da
  • ChemSpider ID258244

More details:






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

2-Amino-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester
40106-13-6 [RN]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, ethyl ester [ACD/Index Name]
ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate
ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
[40106-13-6] [RN]
2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00216932 [DBID]
AIDS127337 [DBID]
AIDS-127337 [DBID]
IFLab1_003406 [DBID]
NSC 158551 [DBID]
NSC158551 [DBID]
ZINC03866064 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 547.99
ACD/KOC (pH 5.5): 3176.99
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.00
ACD/KOC (pH 7.4): 3177.02
Polar Surface Area: 81 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 200.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-006  (Modified Grain method)
    Subcooled liquid VP: 7.13E-005 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):  19.57
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.06 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 :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.671E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6834
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0729
 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):  0.00951 Pa (7.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1985 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.9
      Log Koc:  2.651 

 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 = 2.132 (BCF = 135.5)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.16E+004  hours   (3400 days)
    Half-Life from Model Lake : 8.903E+005  hours   (3.71E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0327          1.23         1000       
   Water     15.2            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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