ChemSpider 2D Image | 2-(Hydroxymethyl)-2-cyclopropen-1-one | C4H4O2

2-(Hydroxymethyl)-2-cyclopropen-1-one

  • Molecular FormulaC4H4O2
  • Average mass84.073 Da
  • Monoisotopic mass84.021126 Da
  • ChemSpider ID129099

More details:

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

2-(Hydroxymethyl)-2-cyclopropen-1-on [German] [ACD/IUPAC Name]
2-(Hydroxymethyl)-2-cyclopropen-1-one [ACD/IUPAC Name]
2-(Hydroxyméthyl)-2-cyclopropén-1-one [French] [ACD/IUPAC Name]
2-Cyclopropen-1-one, 2-(hydroxymethyl)- [ACD/Index Name]
92279-91-9 [RN]
MFCD24696798
Penitricin
Penitricin A
PENITRICIN; 2-(HYDROXYMETHYL)-2-CYCLOPROPEN-1-ONE
Ro 09-0804

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

Density: 1.4±0.1 g/cm3
Boiling Point: 252.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.9±6.0 kJ/mol
Flash Point: 104.2±11.3 °C
Index of Refraction: 1.579
Molar Refractivity: 19.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.05
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.05
Polar Surface Area: 37 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 59.6±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1615e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1509  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7965
   Biowin6 (MITI Non-Linear Model):   0.9164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5294
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 6.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  9.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0543 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.133 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+006  hours   (7.147E+004 days)
    Half-Life from Model Lake : 1.871E+007  hours   (7.796E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00733         10.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

Click to predict properties on the Chemicalize site


Advertisement