ChemSpider 2D Image | 4-(Cyanomethyl)phenyl 2-chloronicotinate | C14H9ClN2O2

4-(Cyanomethyl)phenyl 2-chloronicotinate

  • Molecular FormulaC14H9ClN2O2
  • Average mass272.686 Da
  • Monoisotopic mass272.035248 Da
  • ChemSpider ID2055045

More details:

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

219930-05-9 [RN]
2-Chloronicotinate de 4-(cyanométhyl)phényle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-chloro-, 4-(cyanomethyl)phenyl ester [ACD/Index Name]
4-(Cyanmethyl)phenyl-2-chlornicotinat [German] [ACD/IUPAC Name]
4-(Cyanomethyl)phenyl 2-chloronicotinate [ACD/IUPAC Name]
[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate
3-PYRIDINECARBOXYLICACID, 2-CHLORO-, 4-(CYANOMETHYL)PHENYL ESTER
4-(CYANOMETHYL)PHENYL 2-CHLOROPYRIDINE-3-CARBOXYLATE
4-(CYANOMETHYL)PHENYL2-CHLORONICOTINATE
MFCD00828808 [MDL number]

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

ZINC00153005 [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: 473.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 240.0±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.85
ACD/KOC (pH 5.5): 681.95
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.85
ACD/KOC (pH 7.4): 681.95
Polar Surface Area: 63 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 204.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-007  (Modified Grain method)
    Subcooled liquid VP: 7.3E-006 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):  163.5
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1090.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.734E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7619
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2336  (months      )
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2908
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5714
 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):  0.000973 Pa (7.3E-006 mm Hg)
  Log Koa (Koawin est  ): 9.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.00196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8034 E-12 cm3/molecule-sec
      Half-Life =     5.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3058
      Log Koc:  3.485 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.850E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.711  days   
  Kb Half-Life at pH 7:     117.107  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.835)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+006  hours   (1.122E+005 days)
    Half-Life from Model Lake : 2.938E+007  hours   (1.224E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00282         142          1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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