ChemSpider 2D Image | 11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-ol | C31H52O2

11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-ol

  • Molecular FormulaC31H52O2
  • Average mass456.743 Da
  • Monoisotopic mass456.396729 Da
  • ChemSpider ID246067

More details:

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

11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-ol [ACD/IUPAC Name]
11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalin-3-ol [German] [ACD/IUPAC Name]
11-Méthoxy-4,4,7a,10,10,13a,15b-heptaméthyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a]naphtalén-3-ol [French] [ACD/IUPAC Name]
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalen-3-ol, 2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-11-methoxy-4,4,7a,10,10,13a,15b-heptamethyl- [ACD/Index Name]
11-METHOXY-4,4,7A,10,10,13A,15B-HEPTAMETHYL-2,3,4,4A,5,7,7A,8,9,9A,10,11,12,13,13A,13B,14,15,15A,15B-ICOSAHYDRO-1H-CYCLOHEPTA[1,2-A:5,4-A']DINAPHTHALEN-3-OL
19902-59-1 [RN]
19902-63-7 [RN]
199991-61-2 [RN]

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

NSC129989 [DBID]
NSC129992 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 203.0±24.4 °C
Index of Refraction: 1.535
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.73
ACD/LogD (pH 5.5): 9.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2928204.25
ACD/LogD (pH 7.4): 9.36
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2928204.25
Polar Surface Area: 29 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 443.7±5.0 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) =  8.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-012  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  0.0002988
       log Kow used: 8.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.39  (KowWin est)
  Log Kaw used:  -4.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2805  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5413  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1354
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6331
 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):  8.84E-008 Pa (6.63E-010 mm Hg)
  Log Koa (Koawin est  ): 12.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.9 
       Octanol/air (Koa) model:  0.729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.5841 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.491E+005
      Log Koc:  5.977 

 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 = 2.906 (BCF = 804.8)
       log Kow used: 8.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      621.6  hours   (25.9 days)
    Half-Life from Model Lake :       6961  hours   (290 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00206         0.47         1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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