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cyclopropanone

ChemSpider ID: 11646025
Molecular Formula: C₃H₃O
Monoisotopic mass: Da
Systematic name

cyclopropanone
SMILES and InChIs

SMILES:

C1[CH]C1=O Copied

Std. InChI:

InChI=1S/C3H3O/c4-3-1-2-3/h1H,2H2 Copied

Std. InChIKey:

YXTYOJOKRQWSIW-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.931	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.93	ACD/LogD (pH 7.4):	-0.93
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	7.43	ACD/KOC (pH 7.4):	7.43
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.07 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	2.83 °C	Enthalpy of Vaporization:	33.17 kJ/mol
Boiling Point:	91.821 °C at 760 mmHg	Vapour Pressure:	52.9939994812012 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  78.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  102  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.712e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4712e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-005  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -3.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7277
   Biowin2 (Non-Linear Model)     :   0.8532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0528  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7025
   Biowin6 (MITI Non-Linear Model):   0.9015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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):  1.32E+004 Pa (99.3 mm Hg)
  Log Koa (Koawin est  ): 2.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-010 
       Octanol/air (Koa) model:  1.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.18E-009 
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  9.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1093 E-12 cm3/molecule-sec
      Half-Life =    97.879 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.415
      Log Koc:  0.383 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      97.11  hours   (4.046 days)
    Half-Life from Model Lake :       1122  hours   (46.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.88            2.35e+003    1000       
   Water     44.4            360          1000       
   Soil      46.7            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 376 hr