Found 1 result

Search term: 1486-48-2 (Found by synonym)
ChemSpider 2D Image | 3,4,5-TRIS(BENZYLOXY)BENZOIC ACID | C28H24O5

3,4,5-TRIS(BENZYLOXY)BENZOIC ACID

  • Molecular FormulaC28H24O5
  • Average mass440.487 Da
  • Monoisotopic mass440.162384 Da
  • ChemSpider ID9309087

More details:

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

3,4,5-Tris(benzyloxy)benzoesäure [German] [ACD/IUPAC Name]
3,4,5-TRIS(BENZYLOXY)BENZOIC ACID [ACD/IUPAC Name]
Acide 3,4,5-tris(benzyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-tris(phenylmethoxy)- [ACD/Index Name]
[1486-48-2] [RN]
1486-48-2 [RN]
24960-28-9 [RN]
3,4,5-Tribenzyloxybenzoic acid
3,4,5-tribenzyloxybenzoic acid(wx612168)
3,4,5-tribenzyloxybenzoicacid
More...

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

CCRIS 4693 [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: 616.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 206.6±23.6 °C
Index of Refraction: 1.630
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1126.94
ACD/KOC (pH 5.5): 2201.98
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 32.41
ACD/KOC (pH 7.4): 63.33
Polar Surface Area: 65 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 356.1±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  0.004727
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7762e-005 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 :   1.18E-014  atm-m3/mole
   Group Method:   5.23E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4947
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2053  (months      )
   Biowin4 (Primary Survey Model) :   3.4660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6459
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 18.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  1.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1129 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.558E+006
      Log Koc:  6.193 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.35E+010  hours   (9.79E+008 days)
    Half-Life from Model Lake : 2.563E+011  hours   (1.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.00152         2.91         1000       
   Water     1.6             1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement