InChI=1/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	71248
Empirical Formula:	C₇H₁₀O
Molecular Weight:	110.1537
Nominal Mass:	110 Da
Average Mass:	110.1537 Da
Monoisotopic Mass:	110.073165 Da

Systematic Name:

4-methylcyclohex-3-en-1-one

SMILES:

O=C1CCC(=C/C1)\C Copy

InChI:

InChI=1/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3 Copy

InChIKey:

POKCGQXKNIJLCR-UHFFFAOYAL

Std. InChI:

InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3 Copy

Std. InChIKey:

POKCGQXKNIJLCR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.15	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.15	ACD/LogD (pH 7.4):	1.15
ACD/BCF (pH 5.5):	4.42	ACD/BCF (pH 7.4):	4.42
ACD/KOC (pH 5.5):	100.86	ACD/KOC (pH 7.4):	100.86
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.474	Molar Refractivity:	32.1 cm³
Molar Volume:	114.2 cm³	Polarizability:	12.72 10^-24cm³
Surface Tension:	31.1 dyne/cm	Density:	0.964 g/cm³
Flash Point:	55.5 °C	Enthalpy of Vaporization:	40.74 kJ/mol
Boiling Point:	171 °C at 760 mmHg	Vapour Pressure:	1.43 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6177
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.496E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -2.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5679
   Biowin6 (MITI Non-Linear Model):   0.7184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0689
 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):  181 Pa (1.36 mm Hg)
  Log Koa (Koawin est  ): 4.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  2.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-007 
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2407 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.54
      Log Koc:  1.390 

 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 = 0.423 (BCF = 2.647)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.787  hours
    Half-Life from Model Lake :      194.8  hours   (8.116 days)

 Removal In Wastewater Treatment:
    Total removal:               5.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                3.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           0.52         1000       
   Water     40.6            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 287 hr

SimBioSys LASSO

RSC Databases