ChemSpider 2D Image | 6-Bromo-2,5,5,8a-tetramethyl-2-vinyloctahydro-2H-chromene | C15H25BrO

6-Bromo-2,5,5,8a-tetramethyl-2-vinyloctahydro-2H-chromene

  • Molecular FormulaC15H25BrO
  • Average mass301.262 Da
  • Monoisotopic mass300.108856 Da
  • ChemSpider ID432749

More details:

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

2H-1-Benzopyran, 6-bromo-2-ethenyloctahydro-2,5,5,8a-tetramethyl- [ACD/Index Name]
6-Brom-2,5,5,8a-tetramethyl-2-vinyloctahydro-2H-chromen [German] [ACD/IUPAC Name]
6-Bromo-2,5,5,8a-tetramethyl-2-vinyloctahydro-2H-chromene [ACD/IUPAC Name]
6-Bromo-2,5,5,8a-tétraméthyl-2-vinyloctahydro-2H-chromène [French] [ACD/IUPAC Name]

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

AIDS131128 [DBID]
AIDS-131128 [DBID]
NSC622266 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 121.8±29.0 °C
Index of Refraction: 1.523
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4362.96
ACD/KOC (pH 5.5): 14026.48
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4362.96
ACD/KOC (pH 7.4): 14026.48
Polar Surface Area: 9 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 256.3±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    Subcooled liquid VP: 0.00309 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):  0.1949
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5593 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 :   7.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -2.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3412
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   2.9784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2409
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0048
 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):  0.412 Pa (0.00309 mm Hg)
  Log Koa (Koawin est  ): 8.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-006 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000263 
       Mackay model           :  0.000582 
       Octanol/air (Koa) model:  0.00271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6642 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2964
      Log Koc:  3.472 

 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 = 3.621 (BCF = 4175)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.87  hours
    Half-Life from Model Lake :      318.6  hours   (13.28 days)

 Removal In Wastewater Treatment:
    Total removal:              89.56  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.63  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0945          5.1          1000       
   Water     4.4             1.44e+003    1000       
   Soil      49.2            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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