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ChemSpider 2D Image | 1884373 | C15H12O4

1884373

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID29430

More details:






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

1,2-Benzenedicarboxylic acid 1-(phenylmethyl) ester
1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester [ACD/Index Name]
1884373
2-[(Benzyloxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(Benzyloxy)carbonyl]benzoic acid [ACD/IUPAC Name]
219-771-1 [EINECS]
2528-16-7 [RN]
27NM8BNV1K
Acide 2-[(benzyloxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
CZ4322500
More...

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

MFCD00020279 [DBID]
A0654/0030415 [DBID]
CBDivE_003018 [DBID]
ChemDiv3_000594 [DBID]
MLS000104449 [DBID]
NSC 402008 [DBID]
NSC402008 [DBID]
SMR000054384 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 167.8±17.5 °C
Index of Refraction: 1.609
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 15.17
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.51
Polar Surface Area: 64 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 200.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-007  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  51.66
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-011  atm-m3/mole
   Group Method:   1.99E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -8.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1047
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6887
   Biowin6 (MITI Non-Linear Model):   0.7262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6255
 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):  0.000965 Pa (7.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0314 E-12 cm3/molecule-sec
      Half-Life =     1.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.8
      Log Koc:  2.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.71E+008  hours   (1.962E+007 days)
    Half-Life from Model Lake : 5.138E+009  hours   (2.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       3.97e-005       36.5         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 776 hr




                    

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