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ChemSpider 2D Image | 4,4-Dimethoxy-1-butanol | C6H14O3

4,4-Dimethoxy-1-butanol

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID81235

More details:

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

1-Butanol, 4,4-dimethoxy- [ACD/Index Name]
23068-87-3 [RN]
245-409-7 [EINECS]
4,4-Dimethoxy-1-butanol [ACD/IUPAC Name]
4,4-Dimethoxy-1-butanol [German] [ACD/IUPAC Name]
4,4-Diméthoxy-1-butanol [French] [ACD/IUPAC Name]
4,4-Dimethoxybutan-1-ol
butan-1-ol, 4,4-dimethoxy-
MFCD09926763

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 180.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±6.0 kJ/mol
    Flash Point: 63.2±24.6 °C
    Index of Refraction: 1.418
    Molar Refractivity: 34.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.48
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.48
    Polar Surface Area: 39 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 30.3±3.0 dyne/cm
    Molar Volume: 138.2±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.773e+005
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9915e+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 :   4.33E-009  atm-m3/mole
   Group Method:   1.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -6.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1477
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5754
   Biowin6 (MITI Non-Linear Model):   0.6614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2073
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 6.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  7.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  6.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3797 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+005  hours   (6526 days)
    Half-Life from Model Lake : 1.709E+006  hours   (7.12E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0964          14.8         1000       
   Water     39.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 560 hr

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