ChemSpider 2D Image | 3,4-Diethoxybenzyl Alcohol | C11H16O3

3,4-Diethoxybenzyl Alcohol

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID746436

More details:

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

(3,4-Diethoxyphenyl)methanol [ACD/IUPAC Name]
(3,4-Diethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(3,4-Diéthoxyphényl)méthanol [French] [ACD/IUPAC Name]
3,4-Diethoxybenzyl Alcohol
83459-29-4 [RN]
Benzenemethanol, 3,4-diethoxy- [ACD/Index Name]
[83459-29-4] [RN]
3,4-Diethoxybenzylalcohol
3,4-Diethoxyphenyl methanol
3,4-Diethoxyphenylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01321083 [DBID]
523534_ALDRICH [DBID]
ZINC00403415 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 140.2±23.7 °C
Index of Refraction: 1.512
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.28
ACD/KOC (pH 5.5): 197.23
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.28
ACD/KOC (pH 7.4): 197.23
Polar Surface Area: 39 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 184.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-005  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  5200
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1095.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   5.60E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0767
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8092  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7485
   Biowin6 (MITI Non-Linear Model):   0.8380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9241
 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):  0.0105 Pa (7.87E-005 mm Hg)
  Log Koa (Koawin est  ): 8.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  0.000224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9769 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.56
      Log Koc:  1.440 

 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 = -0.039 (BCF = 0.9143)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.465E+004  hours   (610.3 days)
    Half-Life from Model Lake : 1.599E+005  hours   (6663 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.339           4.14         1000       
   Water     32.9            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 453 hr

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