ChemSpider 2D Image | 10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-11-ol | C25H40O5

10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-11-ol

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID2400473

More details:






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

10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-11-ol [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-11-ol, hexadecahydro-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)- [ACD/Index Name]

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

BAS 03655851 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.1±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: 269.0±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.30
ACD/KOC (pH 5.5): 1600.67
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.30
ACD/KOC (pH 7.4): 1600.67
Polar Surface Area: 57 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 352.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.453
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -10.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4191
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7177  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8393
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3809 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  44.64
      Log Koc:  1.650 

 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 = 3.098 (BCF = 1252)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+009  hours   (9.299E+007 days)
    Half-Life from Model Lake : 2.435E+010  hours   (1.014E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000755        3.99         1000       
   Water     3.05            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 9.16e+003 hr




                    

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