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ChemSpider 2D Image | 4-(Benzyloxy)phenyl benzoate | C20H16O3

4-(Benzyloxy)phenyl benzoate

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID210842

More details:

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

1-Benzyloxy-4-benzoyloxyphenylene
4-(Benzyloxy)phenyl benzoate [ACD/IUPAC Name]
4-(Benzyloxy)phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-(benzyloxy)phényle [French] [ACD/IUPAC Name]
Benzoic acid 4-benzyloxy-phenyl ester
Phenol, 4-(phenylmethoxy)-, benzoate [ACD/Index Name]
Phenol, p-(benzyloxy)-, benzoate
(4-PHENYLMETHOXYPHENYL) BENZOATE
(4-phenylmethoxyphenyl)benzoate
[4-(phenylmethoxy)phenyl] benzoate
More...

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

A0840/0039413 [DBID]
BAS 00121141 [DBID]
EU-0017547 [DBID]
NSC48493 [DBID]
ZINC00060377 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 197.3±18.6 °C
Index of Refraction: 1.608
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3179.25
ACD/KOC (pH 5.5): 11183.02
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3179.25
ACD/KOC (pH 7.4): 11183.02
Polar Surface Area: 36 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 257.6±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  0.8626
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.799E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1649
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4050
   Biowin6 (MITI Non-Linear Model):   0.2821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2790
 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):  0.000445 Pa (3.34E-006 mm Hg)
  Log Koa (Koawin est  ): 10.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00674 
       Octanol/air (Koa) model:  0.00662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1149 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.841E+004
      Log Koc:  4.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.117E-001  L/mol-sec
  Kb Half-Life at pH 8:      71.793  days   
  Kb Half-Life at pH 7:       1.966  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.022 (BCF = 1052)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+004  hours   (694.3 days)
    Half-Life from Model Lake : 1.819E+005  hours   (7581 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.169           9.13         1000       
   Water     11.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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