ChemSpider 2D Image | 3,5-Bis(benzyloxy)benzoic acid | C21H18O4

3,5-Bis(benzyloxy)benzoic acid

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID89717

More details:

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

2222596 [Beilstein]
249-311-5 [EINECS]
28917-43-3 [RN]
3,5-Bis(benzyloxy)benzoesäure [German] [ACD/IUPAC Name]
3,5-Bis(benzyloxy)benzoic acid [ACD/IUPAC Name]
3,5-bis(phenylmethoxy)benzoic acid
Acide 3,5-bis(benzyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(phenylmethoxy)- [ACD/Index Name]
QVR CO1 EO1 DVO2 [WLN]
[28917-43-3] [RN]
More...

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

CCRIS 4693 [DBID]
NSC210283 [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: 539.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 193.1±20.8 °C
Index of Refraction: 1.622
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 279.09
ACD/KOC (pH 5.5): 689.35
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 11.31
ACD/KOC (pH 7.4): 27.93
Polar Surface Area: 56 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 271.4±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-010  (Modified Grain method)
    Subcooled liquid VP: 6.73E-008 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):  0.1699
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-012  atm-m3/mole
   Group Method:   4.99E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2852
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4802
   Biowin6 (MITI Non-Linear Model):   0.3264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6388
 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):  8.97E-006 Pa (6.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3043 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+004
      Log Koc:  4.075 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.145E+008  hours   (8.94E+006 days)
    Half-Life from Model Lake : 2.341E+009  hours   (9.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.000473        2.97         1000       
   Water     5.73            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  33.3            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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