ChemSpider 2D Image | (1R,1'R,2S,2'R,4S,4'S,5S,7'R)-5,7'-Dibromo-4-chloro-4,4',6',6'-tetramethyl-3',8'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.1.0.0~2,4~]octan]-2-ol | C15H21Br2ClO3

(1R,1'R,2S,2'R,4S,4'S,5S,7'R)-5,7'-Dibromo-4-chloro-4,4',6',6'-tetramethyl-3',8'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.1.0.02,4]octan]-2-ol

  • Molecular FormulaC15H21Br2ClO3
  • Average mass444.586 Da
  • Monoisotopic mass441.954590 Da
  • ChemSpider ID20005703

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,1'R,2S,2'R,4S,4'S,5S,7'R)-5,7'-Dibromo-4-chloro-4,4',6',6'-tetramethyl-3',8'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.1.0.02,4]octan]-2-ol [ACD/IUPAC Name]
Spiro(cyclohexane-1,5'-(3,8)dioxatricyclo(5.1.0.0(2,4))octan)-2-ol, 5,7'-dibromo-4-chloro-4,4',6',6'-tetramethyl-, (1R,1'R,2S,2'R,4S,4'S,5S,7'R)-
Spiro[cyclohexane-1,5'-[3,8]dioxatricyclo[5.1.0.02,4]octan]-2-ol, 5,7'-dibromo-4-chloro-4,4',6',6'-tetramethyl-, (1R,1'R,2S,2'R,4S,4'S,5S,7'R)- [ACD/Index Name]
55304-01-3 [RN]
prepacifenol eposide
prepacifenol epoxide

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

Density: 1.8±0.1 g/cm3
Boiling Point: 463.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.6±6.0 kJ/mol
Flash Point: 234.1±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.27
ACD/KOC (pH 5.5): 638.71
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.27
ACD/KOC (pH 7.4): 638.71
Polar Surface Area: 45 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 253.3±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1.722
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5192  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9138
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 14.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3796 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.35
      Log Koc:  1.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.500E-002  L/mol-sec
  Ka Half-Life at pH 7:       3.993  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.439 (BCF = 274.7)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+009  hours   (8.323E+007 days)
    Half-Life from Model Lake : 2.179E+010  hours   (9.08E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       7.07e-006       17.9         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

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