ChemSpider 2D Image | dilemmaone B | C13H13NO2

dilemmaone B

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID8664261

More details:

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

2-(Hydroxymethyl)-4-methyl-6,7-dihydrocyclopenta[g]indol-8(1H)-on [German] [ACD/IUPAC Name]
2-(Hydroxymethyl)-4-methyl-6,7-dihydrocyclopenta[g]indol-8(1H)-one [ACD/IUPAC Name]
2-(Hydroxyméthyl)-4-méthyl-6,7-dihydrocyclopenta[g]indol-8(1H)-one [French] [ACD/IUPAC Name]
Cyclopent[g]indol-8(1H)-one, 6,7-dihydro-2-(hydroxymethyl)-4-methyl- [ACD/Index Name]
dilemmaone B
205990-56-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 487.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.5±25.4 °C
Index of Refraction: 1.718
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.97
ACD/KOC (pH 5.5): 193.32
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 193.32
Polar Surface Area: 53 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 157.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-007 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):  1058
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4573.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-014  atm-m3/mole
   Group Method:   6.58E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -11.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9200
   Biowin2 (Non-Linear Model)     :   0.8546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.2115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2348
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4277 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.56
      Log Koc:  1.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.804 (BCF = 0.1571)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.305E+011  hours   (5.439E+009 days)
    Half-Life from Model Lake : 1.424E+012  hours   (5.934E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       7.4e-007        1.24         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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