ChemSpider 2D Image | isopropyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate | C11H15NO2S

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

  • Molecular FormulaC11H15NO2S
  • Average mass225.307 Da
  • Monoisotopic mass225.082352 Da
  • ChemSpider ID3346491

More details:

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

2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
350990-01-1 [RN]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, 1-methylethyl ester [ACD/Index Name]
isopropyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
Isopropyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
2-AMINO-4-TERT-BUTYL-6-HYDRAZINO-S-TRIAZINE
2-Amino-5,6-dihydro-4 H -cyclopenta[ b ]thiophene-
2-Amino-5,6-dihydro-4 H -cyclopenta[ b ]thiophene-3-carboxylic acid isopropyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01921954 [DBID]
ZINC04298952 [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: 388.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 189.0±27.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 294.41
    ACD/KOC (pH 5.5): 2036.47
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 294.41
    ACD/KOC (pH 7.4): 2036.50
    Polar Surface Area: 81 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 181.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000223 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):  70.74
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  954.52 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 :   8.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -6.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0415
 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):  0.0297 Pa (0.000223 mm Hg)
  Log Koa (Koawin est  ): 9.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.000925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00363 
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.0689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8134 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.5
      Log Koc:  2.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.697 (BCF = 49.81)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+005  hours   (4375 days)
    Half-Life from Model Lake : 1.146E+006  hours   (4.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0301          1.25         1000       
   Water     16              900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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