ChemSpider 2D Image | 12a,14a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazol-1-ol | C25H33NO

12a,14a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazol-1-ol

  • Molecular FormulaC25H33NO
  • Average mass363.536 Da
  • Monoisotopic mass363.256226 Da
  • ChemSpider ID212556

More details:

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

12a,14a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazol-1-ol [ACD/IUPAC Name]
12a,14a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazol-1-ol [German] [ACD/IUPAC Name]
12a,14a-Diméthyl-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadécahydrocyclopenta[5,6]naphto[2,1-b]carbazol-1-ol [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[2,1-b]carbazol-1-ol, 1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydro-12a,14a-dimethyl- [ACD/Index Name]
22847-86-5 [RN]
25927-67-7 [RN]
MLS000736682

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

NCIOpen2_007742 [DBID]
NSC52422 [DBID]
NSC60785 [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: 524.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.0±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33231.88
ACD/KOC (pH 5.5): 59994.70
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33231.99
ACD/KOC (pH 7.4): 59994.90
Polar Surface Area: 36 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 313.4±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-012  (Modified Grain method)
    Subcooled liquid VP: 2.65E-010 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):  0.04176
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19774 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   6.29E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4747
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9818  (months      )
   Biowin4 (Primary Survey Model) :   3.0087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0069
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 14.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  52.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9483 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.045E+006
      Log Koc:  6.019 

 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 = 3.889 (BCF = 7737)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.775E+008  hours   (7.395E+006 days)
    Half-Life from Model Lake : 1.936E+009  hours   (8.067E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.0114          1.12         1000       
   Water     3.04            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 3.91e+003 hr

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