ChemSpider 2D Image | 3-benzyloxy-1-propanol | C10H14O2

3-benzyloxy-1-propanol

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID308808

More details:

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

1-Propanol, 3- (benzyloxy)-
1-Propanol, 3- (phenylmethoxy)-
1-Propanol, 3-(benzyloxy)-
1-Propanol, 3-(phenylmethoxy)- [ACD/Index Name]
3-(Benzyloxy)-1-propanol [ACD/IUPAC Name]
3-(Benzyloxy)-1-propanol [German] [ACD/IUPAC Name]
3-(Benzyloxy)-1-propanol [French] [ACD/IUPAC Name]
3-(Benzyloxy)propan-1-ol
3-benzyloxy-1-propanol
3-Benzyloxy-propan-1-ol
More...

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

1864016 [DBID]
MFCD00029659 [DBID]
13751_FLUKA [DBID]
382035_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC406922 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 274.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 126.9±14.6 °C
Index of Refraction: 1.520
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.02
ACD/KOC (pH 5.5): 241.99
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.02
ACD/KOC (pH 7.4): 241.99
Polar Surface Area: 29 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 159.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000379  (Modified Grain method)
    Subcooled liquid VP: 0.00056 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):  1.633e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-009  atm-m3/mole
   Group Method:   1.41E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.5339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.5960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5233
 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):  0.0747 Pa (0.00056 mm Hg)
  Log Koa (Koawin est  ): 8.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  2.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.00208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7320 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.355 (BCF = 0.4416)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.353E+006  hours   (2.231E+005 days)
    Half-Life from Model Lake :  5.84E+007  hours   (2.433E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00304         9.98         1000       
   Water     31.7            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 630 hr

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