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ChemSpider 2D Image | Hydroxycarbonyl | CHO2

Hydroxycarbonyl

  • Molecular FormulaCHO2
  • Average mass45.017 Da
  • Monoisotopic mass44.997654 Da
  • ChemSpider ID4574108

More details:






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

Carbonyl, hydroxy- [ACD/Index Name]
Hydroxycarbonyl [ACD/IUPAC Name]
Hydroxycarbonyl [German] [ACD/IUPAC Name]
Hydroxycarbonyl [French] [ACD/IUPAC Name]
.COOH
2564-86-5 [RN]
HOCO(.)
hydrocarboxyl radical
hydroxidooxidocarbon(.)
More...

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

CHEBI:29326 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.46
    Log Kow (Exper. database match) =  -0.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8.3 deg C
    BP  (exp database):  101 deg C
    VP  (exp database):  4.26E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.552e+005
       log Kow used: -0.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-007  atm-m3/mole
   Group Method:   5.11E-007  atm-m3/mole
   Exper Database: 1.67E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (exp database)
  Log Kaw used:  -5.166  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4621  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7564
   Biowin6 (MITI Non-Linear Model):   0.9115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0229
 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):  5.68E+003 Pa (42.6 mm Hg)
  Log Koa (Koawin est  ): 4.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-010 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-008 
       Mackay model           :  4.23E-008 
       Octanol/air (Koa) model:  8.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.07E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2379  hours   (99.14 days)
    Half-Life from Model Lake : 2.601E+004  hours   (1084 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.95            570          1000       
   Water     36.3            208          1000       
   Soil      59.7            416          1000       
   Sediment  0.063           1.87e+003    0          
     Persistence Time: 332 hr




                    

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