ChemSpider 2D Image | Isobutyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate | C17H19NO5

Isobutyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate

  • Molecular FormulaC17H19NO5
  • Average mass317.336 Da
  • Monoisotopic mass317.126312 Da
  • ChemSpider ID534182

More details:

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

3a,8a-Dihydroxy-2-methyl-8-oxo-3,3a,8,8a-tetrahydro-3-aza-cyclopenta[a]indene-1-carboxylic acid isobutyl ester
3a,8b-Dihydroxy-2-méthyl-4-oxo-1,3a,4,8b-tétrahydroindéno[1,2-b]pyrrole-3-carboxylate d'isobutyle [French] [ACD/IUPAC Name]
Indeno[1,2-b]pyrrole-3-carboxylic acid, 1,3a,4,8b-tetrahydro-3a,8b-dihydroxy-2-methyl-4-oxo-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate [ACD/IUPAC Name]
Isobutyl-3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
296880-89-2 [RN]
2-methylpropyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate
2-METHYLPROPYL 3A,8B-DIHYDROXY-2-METHYL-4-OXO-1H-INDENO[1,2-B]PYRROLE-3-CARBOXYLATE
2-methylpropyl 3a,8b-dihydroxy-2-methyl-4-oxoindano[2,1-d]2-pyrroline-3-carboxylate
KKSGPNXLNMLXTO-UHFFFAOYSA-N

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

A2022/0084871 [DBID]
AG-205/37268008 [DBID]
BAS 01295641 [DBID]
ChemDiv1_020903 [DBID]
MLS000702428 [DBID]
SMR000225809 [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: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 252.9±28.7 °C
Index of Refraction: 1.640
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.64
ACD/KOC (pH 5.5): 733.09
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.37
ACD/KOC (pH 7.4): 730.27
Polar Surface Area: 96 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 225.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-011  (Modified Grain method)
    Subcooled liquid VP: 1.44E-009 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):  4025
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1474e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -10.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5634
   Biowin2 (Non-Linear Model)     :   0.4483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2158  (months      )
   Biowin4 (Primary Survey Model) :   3.3330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6354
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 12.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  0.417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9908 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (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 :  1.065E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.615  years  
  Kb Half-Life at pH 7:     206.154  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.286 (BCF = 0.5173)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+009  hours   (7.078E+007 days)
    Half-Life from Model Lake : 1.853E+010  hours   (7.721E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00403         2.43         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.54e+003 hr

Click to predict properties on the Chemicalize site


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