ChemSpider 2D Image | Diethylpyrocarbonate | C6H10O5

Diethylpyrocarbonate

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID2943

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

1609-47-8 [RN]
216-542-8 [EINECS]
Baycovin
Carbonic acid, ethoxycarbonyl ethyl ester [ACD/Index Name]
DEPC
Dicarbonate de diéthyle [French] [ACD/IUPAC Name]
Dicarbonic acid diethyl ester
Dicarbonic acid, diethyl ester
Diethyl dicarbonate [ACD/IUPAC Name]
Diethyl pyrocarbonate
More...

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

UE 5908 [DBID]
159220_ALDRICH [DBID]
32490_FLUKA [DBID]
40718_ALDRICH [DBID]
C11592 [DBID]
D5758_SIGMA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 201.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 69.4±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 92.48
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 92.48
Polar Surface Area: 62 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 140.9±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.197  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  93.5 @ 18 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.225e+004
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.044E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -1.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6704
   Biowin2 (Non-Linear Model)     :   0.6696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.2214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 1.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  1.03E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  8.22E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3234 E-12 cm3/molecule-sec
      Half-Life =     3.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000787 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.247  hours
    Half-Life from Model Lake :      131.3  hours   (5.47 days)

 Removal In Wastewater Treatment:
    Total removal:              26.45  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.38  percent
    Total to Air:               25.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.9            77.2         1000       
   Water     52.3            360          1000       
   Soil      19.7            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 142 hr




                    

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