Found 21 results

Search term: MF = 'C_{20}H_{35}BrO_{2}'
ChemSpider 2D Image | (5R,5aR,6R,7aS,11aR,11bS)-6-Bromo-3-ethyl-3,8,8,11a-tetramethyltetradecahydronaphtho[2,1-c]oxepin-5-ol | C20H35BrO2

(5R,5aR,6R,7aS,11aR,11bS)-6-Bromo-3-ethyl-3,8,8,11a-tetramethyltetradecahydronaphtho[2,1-c]oxepin-5-ol

  • Molecular FormulaC20H35BrO2
  • Average mass387.395 Da
  • Monoisotopic mass386.182037 Da
  • ChemSpider ID9906535

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(5R,5aR,6R,7aS,11aR,11bS)-6-Brom-3-ethyl-3,8,8,11a-tetramethyltetradecahydronaphtho[2,1-c]oxepin-5-ol [German] [ACD/IUPAC Name]
(5R,5aR,6R,7aS,11aR,11bS)-6-Bromo-3-ethyl-3,8,8,11a-tetramethyltetradecahydronaphtho[2,1-c]oxepin-5-ol [ACD/IUPAC Name]
(5R,5aR,6R,7aS,11aR,11bS)-6-Bromo-3-éthyl-3,8,8,11a-tétraméthyltétradécahydronaphto[2,1-c]oxépin-5-ol [French] [ACD/IUPAC Name]
Naphth[2,1-c]oxepin-5-ol, 6-bromo-3-ethyltetradecahydro-3,8,8,11a-tetramethyl-, (5R,5aR,6R,7aS,11aR,11bS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±6.0 kJ/mol
Flash Point: 215.7±27.3 °C
Index of Refraction: 1.498
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31210.44
ACD/KOC (pH 5.5): 57359.33
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31210.30
ACD/KOC (pH 7.4): 57359.07
Polar Surface Area: 29 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 339.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.3021
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-009  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -6.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8869  (months      )
   Biowin4 (Primary Survey Model) :   2.9836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8267
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 11.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0931 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3099
      Log Koc:  3.491 

 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 = 3.442 (BCF = 2766)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+005  hours   (7468 days)
    Half-Life from Model Lake : 1.955E+006  hours   (8.147E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0378          3.42         1000       
   Water     5.66            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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