ChemSpider 2D Image | Phenyl nicotinate | C12H9NO2

Phenyl nicotinate

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID69464

More details:






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

222-428-9 [EINECS]
3468-53-9 [RN]
3-Pyridinecarboxylic acid, phenyl ester [ACD/Index Name]
MFCD00023581 [MDL number]
Nicotinate de phényle [French] [ACD/IUPAC Name]
Nicotinic acid, phenyl ester
Phenyl 3-pyridinecarboxylate
Phenyl nicotinate [ACD/IUPAC Name]
Phenyl-nicotinat [German] [ACD/IUPAC Name]
3-pyridinecarboxylic acid phenyl ester
More...

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

VRD2L6RM16 [DBID]
AI3-15758 [DBID]
NSC 75878 [DBID]
NSC75878 [DBID]
UNII:VRD2L6RM16 [DBID]
UNII-VRD2L6RM16 [DBID]
ZINC00394007 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 338.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.8±20.4 °C
Index of Refraction: 1.589
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.93
ACD/KOC (pH 5.5): 460.45
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.05
ACD/KOC (pH 7.4): 461.94
Polar Surface Area: 39 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 166.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000298  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  1147
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.810E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8004
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.4606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0083
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 8.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  2.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3482 E-12 cm3/molecule-sec
      Half-Life =     4.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1691
      Log Koc:  3.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.729 (BCF = 5.363)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.919E+004  hours   (2050 days)
    Half-Life from Model Lake : 5.367E+005  hours   (2.236E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.161           109          1000       
   Water     26.2            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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