ChemSpider 2D Image | 5-Benzyloxy-isophthalic acid | C15H12O5

5-Benzyloxy-isophthalic acid

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID13917594

More details:






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

1,3-Benzenedicarboxylic acid, 5-(phenylmethoxy)- [ACD/Index Name]
5-(benzyloxy)benzene-1,3-dicarboxylic acid
5-(Benzyloxy)isophthalic acid [ACD/IUPAC Name]
5-(Benzyloxy)isophthalsäure [German] [ACD/IUPAC Name]
5-Benzyloxy-isophthalic acid
Acide 5-(benzyloxy)isophtalique [French] [ACD/IUPAC Name]
114274-39-4 [RN]
5-Benzyloxyisophthalic acid
5-BENZYLOXY-ISOPHTHALICACID
MFCD03840745 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 525.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 202.0±20.8 °C
Index of Refraction: 1.635
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 199.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-009  (Modified Grain method)
    Subcooled liquid VP: 2.91E-007 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):  16.67
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28352 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 :   1.04E-014  atm-m3/mole
   Group Method:   4.06E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2317
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8614
   Biowin6 (MITI Non-Linear Model):   0.8475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9927
 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):  3.88E-005 Pa (2.91E-007 mm Hg)
  Log Koa (Koawin est  ): 15.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1829 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2049
      Log Koc:  3.312 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.379E+011  hours   (9.914E+009 days)
    Half-Life from Model Lake : 2.596E+012  hours   (1.082E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.48e-007       19.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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