ChemSpider 2D Image | dictyoxepin | C20H32O2

dictyoxepin

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID166428

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5aS,6R,7S,9aS)-5,9a-Dimethyl-7-[(2R)-6-methyl-5-hepten-2-yl]-5a,6,7,8,9,9a-hexahydro-3-benzoxepin-6-ol [ACD/IUPAC Name]
(5aS,6R,7S,9aS)-5,9a-Dimethyl-7-[(2R)-6-methyl-5-hepten-2-yl]-5a,6,7,8,9,9a-hexahydro-3-benzoxepin-6-ol [German] [ACD/IUPAC Name]
(5aS,6R,7S,9aS)-5,9a-Diméthyl-7-[(2R)-6-méthyl-5-heptén-2-yl]-5a,6,7,8,9,9a-hexahydro-3-benzoxépin-6-ol [French] [ACD/IUPAC Name]
(5aS,6R,7S,9aS)-5,9a-Dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-5a,6,7,8,9,9a-hexahydro-3-benzoxepin-6-ol
3-Benzoxepin-6-ol, 7-[(1R)-1,5-dimethyl-4-hexen-1-yl]-5a,6,7,8,9,9a-hexahydro-5,9a-dimethyl-, (5aS,6R,7S,9aS)- [ACD/Index Name]
dictyoxepin
3-Benzoxepin-6-ol, 7-(1,5-dimethyl-4-hexenyl)-5a,6,7,8,9,9a-hexahydro-5,9a-dimethyl-, (5aS-(5aα,6α,7α(S*),9aα))-
63250-21-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 420.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.9±6.0 kJ/mol
Flash Point: 170.0±21.6 °C
Index of Refraction: 1.508
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2897.14
ACD/KOC (pH 5.5): 10463.41
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2897.14
ACD/KOC (pH 7.4): 10463.41
Polar Surface Area: 29 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 311.6±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-008  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  0.05348
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -2.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2300
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5501
 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):  9.03E-005 Pa (6.77E-007 mm Hg)
  Log Koa (Koawin est  ): 9.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  0.000964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.0716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.2233 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.568748 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.634 Min
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2200
      Log Koc:  3.342 

 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 = 4.570 (BCF = 3.714e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.48  hours   (1.062 days)
    Half-Life from Model Lake :      424.3  hours   (17.68 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00575         0.352        1000       
   Water     2.25            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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