ChemSpider 2D Image | 4-isocymobarbatol | C16H20Br2O2

4-isocymobarbatol

  • Molecular FormulaC16H20Br2O2
  • Average mass404.137 Da
  • Monoisotopic mass401.983002 Da
  • ChemSpider ID130334
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,4aS,9aS)-2,6-Dibrom-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-ol [German] [ACD/IUPAC Name]
(2S,4aS,9aS)-2,6-Dibromo-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-ol [ACD/IUPAC Name]
(2S,4aS,9aS)-2,6-Dibromo-1,1,4a-triméthyl-2,3,4,4a,9,9a-hexahydro-1H-xanthén-7-ol [French] [ACD/IUPAC Name]
1H-Xanthen-7-ol, 2,6-dibromo-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,4aS,9aS)- [ACD/Index Name]
4-isocymobarbatol
(7S,8AS,10AS)-3,7-DIBROMO-8,8,10A-TRIMETHYL-6,7,8A,9-TETRAHYDRO-5H-XAN THEN-2-OL
(7S,8AS,10AS)-3,7-DIBROMO-8,8,10A-TRIMETHYL-6,7,8A,9-TETRAHYDRO-5H-XANTHEN-2-OL
124962-12-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 425.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 210.8±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29720.29
ACD/KOC (pH 5.5): 55378.71
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28751.16
ACD/KOC (pH 7.4): 53572.91
Polar Surface Area: 29 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 261.4±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.04007
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-009  atm-m3/mole
   Group Method:   1.51E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.751E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -6.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0730
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 13.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  4.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2746 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.803E+004
      Log Koc:  4.892 

 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 = 4.203 (BCF = 1.595e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.795E+005  hours   (3.248E+004 days)
    Half-Life from Model Lake : 8.504E+006  hours   (3.543E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.00257         6.71         1000       
   Water     0.9             4.32e+003    1000       
   Soil      55.3            8.64e+003    1000       
   Sediment  43.8            3.89e+004    0          
     Persistence Time: 1.35e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement