ChemSpider 2D Image | 1-Methylcyclopentyl acrylate | C9H14O2

1-Methylcyclopentyl acrylate

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID10645653

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

178889-49-1 [RN]
1-Methylcyclopentyl acrylate [ACD/IUPAC Name]
1-Methylcyclopentyl-acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 1-methylcyclopentyl ester [ACD/Index Name]
Acrylate de 1-méthylcyclopentyle [French] [ACD/IUPAC Name]
1-Methylcyclopentyl Acrylate (stabilized with MEHQ)
1-Methyl-cyclopentyl acrylate; Acrylic acid 1-methyl-cyclopentyl ester
1-methylcyclopentyl prop-2-enoate
1-Methylcyclopentylacrylate
2-PROPENOIC ACID,1-METHYLCYCLOPENTYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 184.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 62.9±16.1 °C
Index of Refraction: 1.461
Molar Refractivity: 43.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.67
ACD/KOC (pH 5.5): 618.17
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.67
ACD/KOC (pH 7.4): 618.17
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 157.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.73  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.7
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  886.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-004  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.867E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -2.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6644
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7626
   Biowin6 (MITI Non-Linear Model):   0.8776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1065
 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):  88.5 Pa (0.664 mm Hg)
  Log Koa (Koawin est  ): 5.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-008 
       Octanol/air (Koa) model:  3.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-006 
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  2.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9897 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.6
      Log Koc:  2.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.928E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.139  years  
  Kb Half-Life at pH 7:      11.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.579 (BCF = 37.94)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      24.87  hours   (1.036 days)
    Half-Life from Model Lake :      375.5  hours   (15.64 days)

 Removal In Wastewater Treatment:
    Total removal:               6.91  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.19  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            17.6         1000       
   Water     24              360          1000       
   Soil      73.9            720          1000       
   Sediment  0.373           3.24e+003    0          
     Persistence Time: 448 hr

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