ChemSpider 2D Image | MI97BW74XZ | C11H24O3

MI97BW74XZ

  • Molecular FormulaC11H24O3
  • Average mass204.307 Da
  • Monoisotopic mass204.172546 Da
  • ChemSpider ID100455

More details:






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

1,2-Propanediol, 3-(octyloxy)- [ACD/Index Name]
10438-94-5 [RN]
3-(Octyloxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(Octyloxy)-1,2-propanediol [ACD/IUPAC Name]
3-(Octyloxy)-1,2-propanediol [French] [ACD/IUPAC Name]
CAPRYLYL GLYCERYL ETHER
MI97BW74XZ
UNII:MI97BW74XZ
3-[(octyl)oxy]-1,2-propanediol
3-octyloxypropane-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132114 [DBID]
AIDS-132114 [DBID]
NCI60_007851 [DBID]
NSC625447 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.6±6.0 kJ/mol
Flash Point: 154.5±22.3 °C
Index of Refraction: 1.458
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.60
ACD/KOC (pH 5.5): 625.60
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.60
ACD/KOC (pH 7.4): 625.60
Polar Surface Area: 50 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 211.9±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-005 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):  460.3
       log Kow used: 2.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2450 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22575 mg/L
    Wat Sol (Exper. database match) =  2450.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   2.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.630E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7288
   Biowin2 (Non-Linear Model)     :   0.6808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3573  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8225
   Biowin6 (MITI Non-Linear Model):   0.9100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5151
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 8.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  7.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.00629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5782 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.655E+004  hours   (2356 days)
    Half-Life from Model Lake :  6.17E+005  hours   (2.571E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.316           6.48         1000       
   Water     23.6            208          1000       
   Soil      75.9            416          1000       
   Sediment  0.105           1.87e+003    0          
     Persistence Time: 376 hr




                    

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