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(3E)-3-Heptenoate

ChemSpider ID: 14186426
Molecular Formula: C₇H₁₁O₂
Average mass: 127.161598 Da
Monoisotopic mass: 127.076454 Da
Systematic name

(3E)-3-Heptenoate
SMILES and InChIs

SMILES:

[O-]C(=O)C\C=C\CCC Copied

Std. InChI:

InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/p-1/b5-4+ Copied

Std. InChIKey:

BCYXFRMDZWKZSF-SNAWJCMRSA-M Copied
Cite this record
CSID:14186426, http://www.chemspider.com/Chemical-Structure.14186426.html (accessed 02:23, 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:	2.128	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.97	ACD/LogD (pH 7.4):	-0.83
ACD/BCF (pH 5.5):	1.68	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	23.58	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	40.13 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	123.816 °C	Enthalpy of Vaporization:	51.007 kJ/mol
Boiling Point:	226.458 °C at 760 mmHg	Vapour Pressure:	0.0299999993294477 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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.051  (Modified Grain method)
    Subcooled liquid VP: 0.0648 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2389
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7520.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5789  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3175  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6730
   Biowin6 (MITI Non-Linear Model):   0.7900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5565
 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):  8.64 Pa (0.0648 mm Hg)
  Log Koa (Koawin est  ): 6.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  6.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  5.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0854 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.6854 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.136 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.89
      Log Koc:  1.143 

 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: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      334.2  hours   (13.93 days)
    Half-Life from Model Lake :       3741  hours   (155.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.252           1.41         1000       
   Water     30.2            208          1000       
   Soil      69.4            416          1000       
   Sediment  0.141           1.87e+003    0          
     Persistence Time: 269 hr