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Search term: MF = 'C_{19}H_{15}FO_{3}'
ChemSpider 2D Image | 2-Fluorobenzyl 3-methoxy-2-naphthoate | C19H15FO3

2-Fluorobenzyl 3-methoxy-2-naphthoate

  • Molecular FormulaC19H15FO3
  • Average mass310.319 Da
  • Monoisotopic mass310.100525 Da
  • ChemSpider ID1571991

More details:

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

2-Fluorbenzyl-3-methoxy-2-naphthoat [German] [ACD/IUPAC Name]
2-Fluorobenzyl 3-methoxy-2-naphthoate [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 3-methoxy-, (2-fluorophenyl)methyl ester [ACD/Index Name]
3-Méthoxy-2-naphtoate de 2-fluorobenzyle [French] [ACD/IUPAC Name]

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

ZINC02634754 [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: 458.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 222.8±18.1 °C
Index of Refraction: 1.612
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5556.97
ACD/KOC (pH 5.5): 16678.13
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5556.97
ACD/KOC (pH 7.4): 16678.13
Polar Surface Area: 36 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 250.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  0.5812
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   3.70E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0959
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1885  (months      )
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3722
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1447
 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):  0.000568 Pa (4.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3325 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.16E+004
      Log Koc:  4.619 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.145 (BCF = 1396)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.788E+004  hours   (1162 days)
    Half-Life from Model Lake : 3.043E+005  hours   (1.268E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0891          11           1000       
   Water     7.41            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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