ChemSpider 2D Image | 3,3-Dimethyl-1,5-pentanediol | C7H16O2

3,3-Dimethyl-1,5-pentanediol

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID10654294

More details:

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

1,5-Pentanediol, 3,3-dimethyl- [ACD/Index Name]
3,3-Dimethyl-1,5-pentandiol [German] [ACD/IUPAC Name]
3,3-Dimethyl-1,5-pentanediol [ACD/IUPAC Name]
3,3-Diméthyl-1,5-pentanediol [French] [ACD/IUPAC Name]
MFCD17012071 [MDL number]
[53120-74-4] [RN]
3,3-Dimethylpentane-1,5-diol
53120-74-4 [RN]
DS-4474

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 224.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±6.0 kJ/mol
    Flash Point: 100.0±13.0 °C
    Index of Refraction: 1.452
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 45.60
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.46
    ACD/KOC (pH 7.4): 45.60
    Polar Surface Area: 40 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 139.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00581  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9487
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6031e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-007  atm-m3/mole
   Group Method:   3.79E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -4.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.8381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0148  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9072
   Biowin6 (MITI Non-Linear Model):   0.9465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7122
 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):  0.724 Pa (0.00543 mm Hg)
  Log Koa (Koawin est  ): 5.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4824 E-12 cm3/molecule-sec
      Half-Life =     0.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1250  hours   (52.09 days)
    Half-Life from Model Lake : 1.373E+004  hours   (572.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.97            22.4         1000       
   Water     40.9            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 392 hr

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