ChemSpider 2D Image | 4,4-Dimethyl-1-pentanol | C7H16O


  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID17369

More details:

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

1-Pentanol, 4,4-dimethyl- [ACD/Index Name]
3121-79-7 [RN]
4,4-Dimethyl-1-pentanol [ACD/IUPAC Name]
4,4-Dimethyl-1-pentanol [German] [ACD/IUPAC Name]
4,4-Diméthyl-1-pentanol [French] [ACD/IUPAC Name]
1-Pentanol, 4,4-dimethyl- (8CI)(9CI)

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

NCIOpen2_001847 [DBID]
NSC 96804 [DBID]
NSC96804 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 146.6±8.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 44.7±6.0 kJ/mol
    Flash Point: 49.4±8.6 °C
    Index of Refraction: 1.422
    Molar Refractivity: 36.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.67
    ACD/KOC (pH 5.5): 260.79
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.67
    ACD/KOC (pH 7.4): 260.79
    Polar Surface Area: 20 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 26.9±3.0 dyne/cm
    Molar Volume: 141.6±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) =  2.20
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  159.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -31.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.808  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4403
           log Kow used: 2.20 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  3350 mg/L (25 deg C)
            Exper. Ref:  BARTON,AFM (1984)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5800.4 mg/L
        Wat Sol (Exper. database match) =  3350.00
           Exper. Ref:  BARTON,AFM (1984)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.34E-005  atm-m3/mole
       Group Method:   3.30E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.806E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.20  (KowWin est)
      Log Kaw used:  -3.019  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.219
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6670
       Biowin2 (Non-Linear Model)     :   0.6799
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8902  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7447
       Biowin6 (MITI Non-Linear Model):   0.8722
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4739
     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):  96.1 Pa (0.721 mm Hg)
      Log Koa (Koawin est  ): 5.219
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.12E-008 
           Octanol/air (Koa) model:  4.06E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.13E-006 
           Mackay model           :  2.5E-006 
           Octanol/air (Koa) model:  3.25E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.4888 E-12 cm3/molecule-sec
          Half-Life =     1.428 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.139 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.943
          Log Koc:  0.998 
     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 = 0.996 (BCF = 9.919)
           log Kow used: 2.20 (estimated)
     Volatilization from Water:
        Henry LC:  2.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      28.07  hours   (1.17 days)
        Half-Life from Model Lake :      396.6  hours   (16.53 days)
     Removal In Wastewater Treatment:
        Total removal:               3.72  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.36  percent
        Total to Air:                1.27  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       2.96            34.3         1000       
       Water     28.7            360          1000       
       Soil      68.2            720          1000       
       Sediment  0.129           3.24e+003    0          
         Persistence Time: 418 hr

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