Found 1217 results

Search term: MF = 'C_{15}H_{17}BrO'
ChemSpider 2D Image | (1S,9R)-4-Bromo-1,5,9-trimethyl-12-methylene-8-oxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene | C15H17BrO

(1S,9R)-4-Bromo-1,5,9-trimethyl-12-methylene-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

  • Molecular FormulaC15H17BrO
  • Average mass293.199 Da
  • Monoisotopic mass292.046265 Da
  • ChemSpider ID9612671

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,9R)-4-Brom-1,5,9-trimethyl-12-methylen-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien [German] [ACD/IUPAC Name]
(1S,9R)-4-Bromo-1,5,9-trimethyl-12-methylene-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene [ACD/IUPAC Name]
(1S,9R)-4-Bromo-1,5,9-triméthyl-12-méthylène-8-oxatricyclo[7.2.1.02,7]dodéca-2,4,6-triène [French] [ACD/IUPAC Name]
2,5-Methano-1-benzoxepin, 7-bromo-2,3,4,5-tetrahydro-2,5,8-trimethyl-10-methylene-, (2R,5S)- [ACD/Index Name]
4-bromo-1,10-epoxylaur-11-ene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 343.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 134.8±29.0 °C
Index of Refraction: 1.600
Molar Refractivity: 73.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5219.92
ACD/KOC (pH 5.5): 15947.64
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5219.92
ACD/KOC (pH 7.4): 15947.64
Polar Surface Area: 9 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 214.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000976 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):  1.297
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.688E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -1.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1534
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1473  (months      )
   Biowin4 (Primary Survey Model) :   3.1435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1387
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5034
 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):  0.13 Pa (0.000976 mm Hg)
  Log Koa (Koawin est  ): 5.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  1.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000832 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8155 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.787100 E-17 cm3/molecule-sec
      Half-Life =     0.641 Days (at 7E11 mol/cm3)
      Half-Life =     15.390 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2113
      Log Koc:  3.325 

 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 = 2.921 (BCF = 833.2)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.225  hours
    Half-Life from Model Lake :      167.8  hours   (6.994 days)

 Removal In Wastewater Treatment:
    Total removal:              75.86  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    57.87  percent
    Total to Air:               17.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0586          1.14         1000       
   Water     5.85            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  9.15            1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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