ChemSpider 2D Image | 2-(2,2-Dimethyl-1-pyrrolidinyl)propyl 2-cyclopentylpentanoate | C19H35NO2

2-(2,2-Dimethyl-1-pyrrolidinyl)propyl 2-cyclopentylpentanoate

  • Molecular FormulaC19H35NO2
  • Average mass309.487 Da
  • Monoisotopic mass309.266785 Da
  • ChemSpider ID360749

More details:

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

2-(2,2-Dimethyl-1-pyrrolidinyl)propyl 2-cyclopentylpentanoate [ACD/IUPAC Name]
2-(2,2-Dimethyl-1-pyrrolidinyl)propyl-2-cyclopentylpentanoat [German] [ACD/IUPAC Name]
2-Cyclopentylpentanoate de 2-(2,2-diméthyl-1-pyrrolidinyl)propyle [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, α-propyl-, 2-(2,2-dimethyl-1-pyrrolidinyl)propyl ester [ACD/Index Name]
2898-02-4 [RN]

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

AIDS124048 [DBID]
AIDS-124048 [DBID]
NSC 9100 [DBID]
NSC9100 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 386.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 124.1±12.4 °C
Index of Refraction: 1.483
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 13.31
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 46.17
ACD/KOC (pH 7.4): 146.09
Polar Surface Area: 30 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 319.1±3.0 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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  2.448
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.036 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 :   8.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -4.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3852
   Biowin2 (Non-Linear Model)     :   0.2222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1885  (months      )
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3170
   Biowin6 (MITI Non-Linear Model):   0.1531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7738
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 9.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.0019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7449 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+004
      Log Koc:  4.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.935E-004  L/mol-sec
  Kb Half-Life at pH 8:      24.581  years  
  Kb Half-Life at pH 7:     245.806  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.495 (BCF = 3127)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1155  hours   (48.13 days)
    Half-Life from Model Lake : 1.275E+004  hours   (531.3 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0386          2.36         1000       
   Water     5.75            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement