ChemSpider 2D Image | AC-915 | C14H17Cl2NO2

AC-915

  • Molecular FormulaC14H17Cl2NO2
  • Average mass302.196 Da
  • Monoisotopic mass301.063629 Da
  • ChemSpider ID4405907

More details:






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

(3,4-Dichlorophényl)acétate de 2-(1-pyrrolidinyl)éthyle [French] [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)ethyl (3,4-dichlorophenyl)acetate [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)ethyl-(3,4-dichlorphenyl)acetat [German] [ACD/IUPAC Name]
259729-84-5 [RN]
AC-915
Benzeneacetic acid, 3,4-dichloro-, 2-(1-pyrrolidinyl)ethyl ester [ACD/Index Name]
ZT6K8RIG8N
(3,4-Dichloro-phenyl)-acetic acid 2-pyrrolidin-1-yl-ethyl ester
2-(3,4-dichlorophenyl)acetic acid 2-1-pyrrolidinylethyl ester
2-(3,4-dichlorophenyl)acetic acid 2-pyrrolidin-1-ylethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lopac-A-3595 [DBID]
NCGC00015052-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.4±27.3 °C
Index of Refraction: 1.556
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 39.37
Polar Surface Area: 30 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 238.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-006  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  52.74
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.967 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 :   3.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2624
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9287  (months      )
   Biowin4 (Primary Survey Model) :   2.9535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2310
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7076
 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):  0.00821 Pa (6.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000365 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9602 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6398
      Log Koc:  3.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.685E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.880  days   
  Kb Half-Life at pH 7:     298.801  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.557E+005  hours   (1.066E+004 days)
    Half-Life from Model Lake :  2.79E+006  hours   (1.162E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.015           2.7          1000       
   Water     9.57            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  2.48            1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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