ChemSpider 2D Image | 1-deacetoxy-8-deoxyalgoane | C15H25Br2ClO

1-deacetoxy-8-deoxyalgoane

  • Molecular FormulaC15H25Br2ClO
  • Average mass416.619 Da
  • Monoisotopic mass413.996063 Da
  • ChemSpider ID8773391
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,3S,4S)-3-Brom-1-[(1R,3S)-3-brom-1,2,2-trimethylcyclopentyl]-4-chlor-4-methylcyclohexanol [German] [ACD/IUPAC Name]
(1R,3S,4S)-3-Bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-4-chloro-4-methylcyclohexanol [ACD/IUPAC Name]
(1R,3S,4S)-3-Bromo-1-[(1R,3S)-3-bromo-1,2,2-triméthylcyclopentyl]-4-chloro-4-méthylcyclohexanol [French] [ACD/IUPAC Name]
1-deacetoxy-8-deoxyalgoane
Cyclohexanol, 3-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-4-chloro-4-methyl-, (1R,3S,4S)- [ACD/Index Name]
251450-54-1 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 414.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±6.0 kJ/mol
Flash Point: 204.7±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3823.24
ACD/KOC (pH 5.5): 12761.42
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3823.24
ACD/KOC (pH 7.4): 12761.42
Polar Surface Area: 20 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 277.0±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  0.02848
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3902
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3147  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6030  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6368
 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):  0.000127 Pa (9.49E-007 mm Hg)
  Log Koa (Koawin est  ): 11.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3615 E-12 cm3/molecule-sec
      Half-Life =     1.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4017
      Log Koc:  3.604 

 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 = 1.597e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9266  hours   (386.1 days)
    Half-Life from Model Lake : 1.013E+005  hours   (4219 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       0.0462          24.8         1000       
   Water     1.02            4.32e+003    1000       
   Soil      49.4            8.64e+003    1000       
   Sediment  49.5            3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement