ChemSpider 2D Image | Z2O | C16H14O5

Z2O

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID2883145

More details:

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

31139-36-3 [RN]
Carbonic acid, (phenylmethoxy)carbonyl phenylmethyl ester [ACD/Index Name]
Dibenzyl dicarbonate [ACD/IUPAC Name]
Dibenzyl Pyrocarbonate
Dibenzyldicarbonat [German] [ACD/IUPAC Name]
Dicarbonate de dibenzyle [French] [ACD/IUPAC Name]
MFCD00043124 [MDL number]
Z2O
(phenylmethyl) carbonate
[31139-36-3] [RN]
More...

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

4324796 [DBID]
311219_ALDRICH [DBID]
33730_FLUKA [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: 426.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 189.4±25.7 °C
Index of Refraction: 1.567
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.54
ACD/KOC (pH 5.5): 1112.72
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.54
ACD/KOC (pH 7.4): 1112.72
Polar Surface Area: 62 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 229.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-006  (Modified Grain method)
    Subcooled liquid VP: 1.42E-005 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):  96.18
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -3.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1688
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 6.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  7.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6789 E-12 cm3/molecule-sec
      Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4642
      Log Koc:  3.667 

 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 = 1.271 (BCF = 18.65)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      342.2  hours   (14.26 days)
    Half-Life from Model Lake :       3874  hours   (161.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.76            20.2         1000       
   Water     22              900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 978 hr

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