ChemSpider 2D Image | Ethyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoate | C14H18ClNO2

Ethyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoate

  • Molecular FormulaC14H18ClNO2
  • Average mass267.751 Da
  • Monoisotopic mass267.102600 Da
  • ChemSpider ID2057138

More details:

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

2-Chloro-4-méthyl-6-(1-pyrrolidinyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-4-methyl-6-(1-pyrrolidinyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoate [ACD/IUPAC Name]
Ethyl 2-chloro-4-methyl-6-(pyrrolidin-1-yl)benzoate
Ethyl-2-chlor-4-methyl-6-(1-pyrrolidinyl)benzoat [German] [ACD/IUPAC Name]
59686-39-4 [RN]
Et-Cmpb
ethyl 2-chloro-4-methyl-6-(1-pyrrolidino)benzoate
ETHYL 2-CHLORO-4-METHYL-6-TETRAHYDRO-1H-PYRROL-1-YL BENZOATE
ethyl 2-chloro-4-methyl-6-tetrahydro-1H-pyrrol-1-ylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CDS1_000555 [DBID]
DivK1c_001595 [DBID]
Maybridge1_002843 [DBID]
ZINC00138692 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.8±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.39
ACD/KOC (pH 5.5): 3882.26
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.05
ACD/KOC (pH 7.4): 3912.49
Polar Surface Area: 30 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 226.6±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000171 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):  0.1681
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -4.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4612
   Biowin2 (Non-Linear Model)     :   0.4073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2114  (months      )
   Biowin4 (Primary Survey Model) :   3.1685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3673
   Biowin6 (MITI Non-Linear Model):   0.1330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5655
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 10.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2861 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755.1
      Log Koc:  2.878 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.919E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.145  years  
  Kb Half-Life at pH 7:      11.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.852 (BCF = 7117)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2058  hours   (85.73 days)
    Half-Life from Model Lake : 2.258E+004  hours   (941 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0308          2.46         1000       
   Water     3.34            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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