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- Double-bond stereo

prop-2-enal

ChemSpider ID: 13936489
Molecular Formula: C₃H₃O
Average mass: Da
Monoisotopic mass: Da
Systematic name

prop-2-enal
SMILES and InChIs

SMILES:

[CH]=CC=O Copied

Std. InChI:

InChI=1S/C3H3O/c1-2-3-4/h1-3H Copied

Std. InChIKey:

XQTZVMXSMNEBEF-UHFFFAOYSA-N Copied
Cite this record
CSID:13936489, http://www.chemspider.com/Chemical-Structure.13936489.html (accessed 01:14, May 24, 2012) Copied

ChemSpider Searches

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

ACD/LogP:	-0.01	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.01	ACD/LogD (pH 7.4):	-0.01
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	23.53	ACD/KOC (pH 7.4):	23.53
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	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:	-24.699 °C	Enthalpy of Vaporization:	29.6 kJ/mol
Boiling Point:	52.801 °C at 760 mmHg	Vapour Pressure:	261.303009033203 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) =  0.19
    Log Kow (Exper. database match) =  -0.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  264  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87.7 deg C
    BP  (exp database):  52.6 deg C
    VP  (exp database):  2.74E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.397e+005
       log Kow used: -0.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.12e+005 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8227e+005 mg/L
    Wat Sol (Exper. database match) =  212000.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-005  atm-m3/mole
   Group Method:   1.94E-005  atm-m3/mole
   Exper Database: 1.22E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (exp database)
  Log Kaw used:  -2.302  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0055
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0976  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9753
   Biowin6 (MITI Non-Linear Model):   0.9767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7381
 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):  3.65E+004 Pa (274 mm Hg)
  Log Koa (Koawin est  ): 2.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-011 
       Octanol/air (Koa) model:  4.81E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-009 
       Mackay model           :  6.57E-009 
       Octanol/air (Koa) model:  3.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8200 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.77E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763
      Log Koc:  0.441 

 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: -0.01 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.357  hours
    Half-Life from Model Lake :      110.3  hours   (4.596 days)

 Removal In Wastewater Treatment:
    Total removal:               7.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                5.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.27            12.7         1000       
   Water     51.4            360          1000       
   Soil      44.3            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 214 hr