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Search term: MF = 'C_{21}H_{15}NO_{2}'
ChemSpider 2D Image | MFCD00043900 | C21H15NO2

MFCD00043900

  • Molecular FormulaC21H15NO2
  • Average mass313.349 Da
  • Monoisotopic mass313.110291 Da
  • ChemSpider ID60576

More details:

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

132-68-3 [RN]
205-075-5 [EINECS]
2-Naphthalenecarboxamide, 3-hydroxy-N-1-naphthalenyl- [ACD/Index Name]
2-Naphthalenecarboxamide, 3-hydroxy-N-2-naphthalenyl- [ACD/Index Name]
2-Naphthamide, 3-hydroxy-N-2-naphthyl-
3-Hydroxy-N-(1-naphthyl)-2-naphthamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(1-naphthyl)-2-naphthamide [ACD/IUPAC Name]
3-Hydroxy-N-(1-naphtyl)-2-naphtamide [French] [ACD/IUPAC Name]
3-Hydroxy-N-(naphthalen-1-yl)-2-naphthamide
3-hydroxy-N-(naphthalen-1-yl)naphthalene-2-carboxamide
More...

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

BRN 1824371 [DBID]
C.I. 37560 [DBID]
NSC 37202 [DBID]
NSC37202 [DBID]
ZINC00391026 [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: 479.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.6±24.0 °C
Index of Refraction: 1.778
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8158.93
ACD/KOC (pH 5.5): 21948.38
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7516.53
ACD/KOC (pH 7.4): 20220.28
Polar Surface Area: 49 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 235.0±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 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):  0.04537
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.780E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9243
   Biowin2 (Non-Linear Model)     :   0.8965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8917
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  1.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.6165 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.522E+005
      Log Koc:  5.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.649 (BCF = 4462)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.774E+008  hours   (2.822E+007 days)
    Half-Life from Model Lake :  7.39E+009  hours   (3.079E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0226          1.4          1000       
   Water     5.69            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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