InChI=1/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	7003
Empirical Formula:	C₇H₁₀O₂
Molecular Weight:	126.1531
Nominal Mass:	126 Da
Average Mass:	126.1531 Da
Monoisotopic Mass:	126.06808 Da

Systematic Name:

prop-2-en-1-yl 2-methylprop-2-enoate

SMILES:

O=C(OC\C=C)\C(=C)C Copy

InChI:

InChI=1/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3 Copy

InChIKey:

FBCQUCJYYPMKRO-UHFFFAOYAK

Std. InChI:

InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3 Copy

Std. InChIKey:

FBCQUCJYYPMKRO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.10	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.1	ACD/LogD (pH 7.4):	2.1
ACD/BCF (pH 5.5):	23.16	ACD/BCF (pH 7.4):	23.16
ACD/KOC (pH 5.5):	329.95	ACD/KOC (pH 7.4):	329.95
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.43	Molar Refractivity:	35.54 cm³
Molar Volume:	137.5 cm³	Polarizability:	14.09 10^-24cm³
Surface Tension:	25.6 dyne/cm	Density:	0.917 g/cm³
Flash Point:	33.9 °C	Enthalpy of Vaporization:	37.59 kJ/mol
Boiling Point:	138.6 °C at 760 mmHg	Vapour Pressure:	6.68 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  60 @ 43 mm Hg deg C
    VP  (exp database):  5.77E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1470
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2402.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7613
   Biowin6 (MITI Non-Linear Model):   0.8723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5867
 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):  769 Pa (5.77 mm Hg)
  Log Koa (Koawin est  ): 4.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-009 
       Octanol/air (Koa) model:  4.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-007 
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9204 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 2.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.48
      Log Koc:  1.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.219E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.382  years  
  Kb Half-Life at pH 7:      23.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.933 (BCF = 8.572)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.766  hours
    Half-Life from Model Lake :      124.4  hours   (5.181 days)

 Removal In Wastewater Treatment:
    Total removal:              17.46  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:               15.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            3.79         1000       
   Water     33.8            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 236 hr

User Data

experimental physchem properties

Melting Point: -65

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 59-60/43mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 33(91F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.938

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4360

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: HARMFUL TO THE ENVIRONMENT / TOXIC

See Chemical Safety

Medical Subject Headings Classification

SimBioSys LASSO