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ChemSpider 2D Image | Methyl phenyl(1-pyrrolidinyl)acetate | C13H17NO2

Methyl phenyl(1-pyrrolidinyl)acetate

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID13453026

More details:

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

100609-39-0 [RN]
1-Pyrrolidineacetic acid, α-phenyl-, methyl ester [ACD/Index Name]
METHYL 2-PHENYL-2-(PYRROLIDIN-1-YL)ACETATE
Methyl phenyl(1-pyrrolidinyl)acetate [ACD/IUPAC Name]
Methyl-phenyl(1-pyrrolidinyl)acetat [German] [ACD/IUPAC Name]
Phényl(1-pyrrolidinyl)acétate de méthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.0 g/cm3
Boiling Point: 297.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 53.8±0.0 kJ/mol
Flash Point: 102.7±0.0 °C
Index of Refraction: 1.549
Molar Refractivity: 62.2±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.95
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 21.06
ACD/KOC (pH 7.4): 245.19
Polar Surface Area: 30 Å2
Polarizability: 24.7±0.0 10-24cm3
Surface Tension: 44.5±0.0 dyne/cm
Molar Volume: 195.3±0.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000526  (Modified Grain method)
    Subcooled liquid VP: 0.00164 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):  5881
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5468.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7402
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.4086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8524
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  6.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9208 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1268
      Log Koc:  3.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.904 (BCF = 8.019)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7956  hours   (331.5 days)
    Half-Life from Model Lake : 8.691E+004  hours   (3621 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           2.79         1000       
   Water     28.5            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 875 hr

Click to predict properties on the Chemicalize site


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