ChemSpider 2D Image | tert-butyl $l^{1}-oxidanylformate | C5H9O3

tert-butyl λ1-oxidanylformate

  • Molecular FormulaC5H9O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11221700

More details:

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 160.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 43.8±6.0 kJ/mol
Flash Point: 60.1±16.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.90
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0454  (Modified Grain method)
    Subcooled liquid VP: 0.0679 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):  1.465e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91455 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters x 10

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.817E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -3.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5074
   Biowin2 (Non-Linear Model)     :   0.4032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4295
   Biowin6 (MITI Non-Linear Model):   0.3947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  9.05 Pa (0.0679 mm Hg)
  Log Koa (Koawin est  ): 5.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-007 
       Octanol/air (Koa) model:  3.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.65E-005 
       Octanol/air (Koa) model:  2.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0218 E-12 cm3/molecule-sec
      Half-Life =    10.467 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.886
      Log Koc:  0.689 

 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: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      141.6  hours   (5.899 days)
    Half-Life from Model Lake :       1636  hours   (68.15 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.12            251          1000       
   Water     41.1            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 683 hr

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