ChemSpider 2D Image | 1-Chloro-8-(3-heptyl-2-oxiranyl)-4,6-octadiyne-2,3-diol | C17H25ClO3

1-Chloro-8-(3-heptyl-2-oxiranyl)-4,6-octadiyne-2,3-diol

  • Molecular FormulaC17H25ClO3
  • Average mass312.832 Da
  • Monoisotopic mass312.149231 Da
  • ChemSpider ID115645

More details:

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

114687-51-3 [RN]
1-Chlor-8-(3-heptyl-2-oxiranyl)-4,6-octadiin-2,3-diol [German] [ACD/IUPAC Name]
1-Chloro-8-(3-heptyl-2-oxiranyl)-4,6-octadiyne-2,3-diol [ACD/IUPAC Name]
1-Chloro-8-(3-heptyl-2-oxiranyl)-4,6-octadiyne-2,3-diol [French] [ACD/IUPAC Name]
1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)- [ACD/Index Name]
1-Chloro-8-(3-heptyloxiranyl)-4,6-Octadiyne-2,3-diol
1-chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol
CEHD
Chloropanaxydiol

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.4±6.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2352.71
ACD/KOC (pH 5.5): 9014.98
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2352.48
ACD/KOC (pH 7.4): 9014.11
Polar Surface Area: 53 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 274.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  5.214
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.025 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5658
   Biowin2 (Non-Linear Model)     :   0.0668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9443  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4256
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3875
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5212 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.46
      Log Koc:  1.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.154E-003  L/mol-sec
  Ka Half-Life at pH 7:     101.968  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.272 (BCF = 187.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.246E+006  hours   (3.853E+005 days)
    Half-Life from Model Lake : 1.009E+008  hours   (4.203E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0979          2.77         1000       
   Water     18.8            360          1000       
   Soil      79.3            720          1000       
   Sediment  1.77            3.24e+003    0          
     Persistence Time: 636 hr

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