ChemSpider 2D Image | Phenyl 2-Hydroxy-3-Naphthoate | C17H12O3

Phenyl 2-Hydroxy-3-Naphthoate

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID73701

More details:

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

230-681-1 [EINECS]
2-Naphthalenecarboxylic acid, 3-hydroxy-, phenyl ester [ACD/Index Name]
2-Naphthoic acid, 3-hydroxy-, phenyl ester
3-Hydroxy-2-naphtoate de phényle [French] [ACD/IUPAC Name]
7260-11-9 [RN]
MFCD00004098 [MDL number]
Phenyl 2-Hydroxy-3-Naphthoate
Phenyl 3-hydroxy-2-naphthoate [ACD/IUPAC Name]
phenyl 3-hydroxynaphthalene-2-carboxylate
Phenyl-3-hydroxy-2-naphthoat [German] [ACD/IUPAC Name]
More...

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

09.11.7260 [DBID]
131415_ALDRICH [DBID]
NSC 328440 [DBID]
NSC328440 [DBID]
ZINC00119411 [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: 423.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 179.8±14.0 °C
Index of Refraction: 1.680
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2900.41
ACD/KOC (pH 5.5): 10467.22
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2585.22
ACD/KOC (pH 7.4): 9329.73
Polar Surface Area: 47 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 205.4±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.4E-007 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):  4.048
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0398
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4243
   Biowin6 (MITI Non-Linear Model):   0.2999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2571
 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):  9.87E-005 Pa (7.4E-007 mm Hg)
  Log Koa (Koawin est  ): 10.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0796 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.104E+004
      Log Koc:  4.492 

 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 = 3.147 (BCF = 1403)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5805  hours   (241.9 days)
    Half-Life from Model Lake : 6.347E+004  hours   (2644 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.327           5.34         1000       
   Water     17.1            360          1000       
   Soil      63.1            720          1000       
   Sediment  19.5            3.24e+003    0          
     Persistence Time: 621 hr

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