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ChemSpider 2D Image | 3-Benzyloxybenzyl alcohol | C14H14O2

3-Benzyloxybenzyl alcohol

  • Molecular FormulaC14H14O2
  • Average mass214.260 Da
  • Monoisotopic mass214.099380 Da
  • ChemSpider ID66937

More details:

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

(3-(Benzyloxy)phenyl)methanol
[3-(Benzyloxy)phenyl]methanol [ACD/IUPAC Name]
[3-(Benzyloxy)phenyl]methanol [German] [ACD/IUPAC Name]
[3-(Benzyloxy)phényl]méthanol [French] [ACD/IUPAC Name]
1700-30-7 [RN]
212-648-3 [EINECS]
3-(Phenylmethoxy)benzenemethanol
3-Benzyloxybenzyl alcohol
Benzenemethanol, 3-(phenylmethoxy)- [ACD/Index Name]
(3-Benzyloxyphenyl)methanol
More...

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

MFCD00004642 [DBID]
187321_ALDRICH [DBID]
ZINC00406921 [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: 371.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 170.4±16.6 °C
Index of Refraction: 1.595
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.50
ACD/KOC (pH 5.5): 671.61
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.50
ACD/KOC (pH 7.4): 671.61
Polar Surface Area: 29 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 188.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-007  (Modified Grain method)
    Subcooled liquid VP: 5.44E-006 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):  427.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   4.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.703E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0643
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.3773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4915
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000725 Pa (5.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  0.00418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3857 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  448.4
      Log Koc:  2.652 

 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 = 0.855 (BCF = 7.169)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.756E+006  hours   (7.318E+004 days)
    Half-Life from Model Lake : 1.916E+007  hours   (7.983E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00978         3.81         1000       
   Water     17.4            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.225           3.24e+003    0          
     Persistence Time: 757 hr

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