ChemSpider 2D Image | 3-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1-propanol | C8H16O3

3-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1-propanol

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID9096057

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Dioxolane-4-propanol, 2,2-dimethyl-, (4R)- [ACD/Index Name]
133008-08-9 [RN]
3-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1-propanol [ACD/IUPAC Name]
3-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1-propanol [German] [ACD/IUPAC Name]
3-[(4R)-2,2-Diméthyl-1,3-dioxolan-4-yl]-1-propanol [French] [ACD/IUPAC Name]
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
(R )-2,2-Dimethyl-1,3-dioxolane-4-propanol
(R)-2, 2-Dimethyl-1, 3-dioxolane-4-propanol
(R)-2,2-DIMETHYL-1,3-DIOXOLANE-4-PROPANOL
(R)-3-(2,2-Dimethyl-1,3-dioxolan-4-yl)propan-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 221.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±6.0 kJ/mol
    Flash Point: 103.7±4.2 °C
    Index of Refraction: 1.434
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.59
    ACD/KOC (pH 5.5): 48.50
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 48.50
    Polar Surface Area: 39 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 160.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0044  (Modified Grain method)
    Subcooled liquid VP: 0.00587 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):  2.073e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -6.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0486
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6484
   Biowin6 (MITI Non-Linear Model):   0.6280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0416
 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):  0.783 Pa (0.00587 mm Hg)
  Log Koa (Koawin est  ): 8.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  2.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.00226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8823 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (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 = 0.227 (BCF = 1.685)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+005  hours   (9190 days)
    Half-Life from Model Lake : 2.406E+006  hours   (1.003E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0694          10.7         1000       
   Water     33.2            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 601 hr

    Click to predict properties on the Chemicalize site


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