ChemSpider 2D Image | 1-Hydroxy-8a,12,19,20a,24a,25a,29a-heptamethyl-3-(2-methyl-2-propen-1-yl)-1,2,3,4a,5,5a,6a,6b,7a,8,8a,9a,10,10a,11a,12,13,13a,14a,15,15a,19a,20a,21,21a,22a,23,24,24a,25a,26,26a,27a,28,28a,29a-hexatria contahydro-17H-oxireno[d]pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'' ]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyra | C50H72O14

1-Hydroxy-8a,12,19,20a,24a,25a,29a-heptamethyl-3-(2-methyl-2-propen-1-yl)-1,2,3,4a,5,5a,6a,6b,7a,8,8a,9a,10,10a,11a,12,13,13a,14a,15,15a,19a,20a,21,21a,22a,23,24,24a,25a,26,26a,27a,28,28a,29a-hexatria contahydro-17H-oxireno[d]pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'' ]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyra

  • Molecular FormulaC50H72O14
  • Average mass897.098 Da
  • Monoisotopic mass896.492188 Da
  • ChemSpider ID2340

More details:

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

1-Hydroxy-8a,12,19,20a,24a,25a,29a-heptamethyl-3-(2-methyl-2-propen-1-yl)-1,2,3,4a,5,5a,6a,6b,7a,8,8a,9a,10,10a,11a,12,13,13a,14a,15,15a,19a,20a,21,21a,22a,23,24,24a,25a,26,26a,27a,28,28a,29a-hexatria contahydro-17H-oxireno[d]pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'' ]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyra [ACD/IUPAC Name]
1-Hydroxy-8a,12,19,20a,24a,25a,29a-heptamethyl-3-(2-methyl-2-propen-1-yl)-1,2,3,4a,5,5a,6a,6b,7a,8,8a,9a,10,10a,11a,12,13,13a,14a,15,15a,19a,20a,21,21a,22a,23,24,24a,25a,26,26a,27a,28,28a,29a-hexatria contahydro-17H-oxireno[d]pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'' ]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyra [German] [ACD/IUPAC Name]
1-Hydroxy-8a,12,19,20a,24a,25a,29a-heptaméthyl-3-(2-méthyl-2-propén-1-yl)-1,2,3,4a,5,5a,6a,6b,7a,8,8a,9a,10,10a,11a,12,13,13a,14a,15,15a,19a,20a,21,21a,22a,23,24,24a,25a,26,26a,27a,28,28a,29a-hexatria contahydro-17H-oxiréno[d]pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxépino[2''',3''':6'',7'' ]oxépino[2'',3'':5',6']pyrano[2',3':5,6]pyra [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 229.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 259498.86
ACD/KOC (pH 5.5): 261223.77
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 259498.86
ACD/KOC (pH 7.4): 261223.77
Polar Surface Area: 151 Å2
Polarizability: 91.0±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 752.4±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.185  (Modified Grain method)
    Subcooled liquid VP: 0.212 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):  2.508e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1836e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -5.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6938
   Biowin2 (Non-Linear Model)     :   0.6792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4684
   Biowin6 (MITI Non-Linear Model):   0.4870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1738
 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):  28.3 Pa (0.212 mm Hg)
  Log Koa (Koawin est  ): 6.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  3.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-006 
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  2.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3782 E-12 cm3/molecule-sec
      Half-Life =     7.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.05
      Log Koc:  1.399 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8466  hours   (352.7 days)
    Half-Life from Model Lake : 9.245E+004  hours   (3852 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.45            186          1000       
   Water     38.3            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 527 hr

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