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Search term: MF = 'C_{15}H_{17}BrO'
ChemSpider 2D Image | 15-Bromotetracyclo[8.4.1.0~1,10~.0~2,7~]pentadeca-2,4,6-trien-8-ol | C15H17BrO

15-Bromotetracyclo[8.4.1.01,10.02,7]pentadeca-2,4,6-trien-8-ol

  • Molecular FormulaC15H17BrO
  • Average mass293.199 Da
  • Monoisotopic mass292.046265 Da
  • ChemSpider ID524471

More details:

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

15-Bromotetracyclo[8.4.1.01,10.02,7]pentadeca-2,4,6-trien-8-ol [ACD/IUPAC Name]
15-Bromotétracyclo[8.4.1.01,10.02,7]pentadéca-2,4,6-trién-8-ol [French] [ACD/IUPAC Name]
15-Bromtetracyclo[8.4.1.01,10.02,7]pentadeca-2,4,6-trien-8-ol [German] [ACD/IUPAC Name]
4a,10a-Methanophenanthren-9-ol, 11-bromo-1,2,3,4,9,10-hexahydro- [ACD/Index Name]
4a,10a-Methanophenanthren-9β-ol, 11-syn-bromo-1,2,3,4,4a,9,10,10a-octahydro-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 433.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 215.9±27.3 °C
Index of Refraction: 1.659
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 457.66
ACD/KOC (pH 5.5): 2792.66
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.66
ACD/KOC (pH 7.4): 2792.66
Polar Surface Area: 20 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 194.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 2.96E-006 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):  16.26
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3527
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2498
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.00357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1230 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2995
      Log Koc:  3.476 

 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 = 2.390 (BCF = 245.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.829E+004  hours   (2429 days)
    Half-Life from Model Lake :  6.36E+005  hours   (2.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.112           12.2         1000       
   Water     12.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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