ChemSpider 2D Image | 1-(1-Pyrrolidinyl)-2-propanyl 2,4-dichlorobenzoate | C14H17Cl2NO2

1-(1-Pyrrolidinyl)-2-propanyl 2,4-dichlorobenzoate

  • Molecular FormulaC14H17Cl2NO2
  • Average mass302.196 Da
  • Monoisotopic mass301.063629 Da
  • ChemSpider ID2405039

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

1-(1-Pyrrolidinyl)-2-propanyl 2,4-dichlorobenzoate [ACD/IUPAC Name]
1-(1-Pyrrolidinyl)-2-propanyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
2,4-Dichlorobenzoate de 1-(1-pyrrolidinyl)-2-propanyle [French] [ACD/IUPAC Name]
2,4-Dichloro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
Benzoic acid, 2,4-dichloro-, 1-methyl-2-(1-pyrrolidinyl)ethyl ester [ACD/Index Name]
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 2,4-dichlorobenzoate
1-(pyrrolidin-1-yl)propan-2-yl 2,4-dichlorobenzoate
1-methyl-2-(1-pyrrolidinyl)ethyl 2,4-dichlorobenzoate
1-pyrrolidin-1-ylpropan-2-yl 2,4-dichlorobenzoate
796888-27-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/41690510 [DBID]
BAS 05948191 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 393.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±25.1 °C
    Index of Refraction: 1.554
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.15
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 7.35
    ACD/KOC (pH 7.4): 41.74
    Polar Surface Area: 30 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 240.4±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    Subcooled liquid VP: 9.04E-005 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):  38.14
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.56 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 :   1.29E-008  atm-m3/mole
   Group Method:   2.50E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2078
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0036  (months      )
   Biowin4 (Primary Survey Model) :   3.0220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8572
 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):  0.0121 Pa (9.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.00586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00891 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0331 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5735
      Log Koc:  3.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.057E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.569  days   
  Kb Half-Life at pH 7:       2.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.458 (BCF = 287.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.071E+005  hours   (1.696E+004 days)
    Half-Life from Model Lake : 4.441E+006  hours   (1.851E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.01            2.64         1000       
   Water     9.03            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  3.45            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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