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but-3-enal

ChemSpider ID: 15808499
Molecular Formula: C₄H₅O
Average mass: Da
Monoisotopic mass: Da
Systematic name

but-3-enal
SMILES and InChIs

SMILES:

C=[C]CC=O Copied

Std. InChI:

InChI=1S/C4H5O/c1-2-3-4-5/h4H,1,3H2 Copied

Std. InChIKey:

GUCLSTFJRARAQB-UHFFFAOYSA-N Copied
Cite this record
CSID:15808499, http://www.chemspider.com/Chemical-Structure.15808499.html (accessed 14:41, May 24, 2012) Copied

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

ACD/LogP:	0.414	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.41	ACD/LogD (pH 7.4):	0.41
ACD/BCF (pH 5.5):	1.22	ACD/BCF (pH 7.4):	1.22
ACD/KOC (pH 5.5):	40.00	ACD/KOC (pH 7.4):	40.00
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	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:	-23.423 °C	Enthalpy of Vaporization:	31.018 kJ/mol
Boiling Point:	68.435 °C at 760 mmHg	Vapour Pressure:	139.817993164063 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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.554e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -2.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9830
   Biowin6 (MITI Non-Linear Model):   0.9773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7641
 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):  9.91E+003 Pa (74.3 mm Hg)
  Log Koa (Koawin est  ): 3.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-010 
       Octanol/air (Koa) model:  3.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-008 
       Mackay model           :  2.42E-008 
       Octanol/air (Koa) model:  2.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7604 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.76E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.356  hours
    Half-Life from Model Lake :      139.5  hours   (5.814 days)

 Removal In Wastewater Treatment:
    Total removal:               6.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                4.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            4.35         1000       
   Water     49.3            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 236 hr