ChemSpider 2D Image | NAPHTHOL AS-MX | C19H17NO2

NAPHTHOL AS-MX

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID60083

More details:

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

202-186-0 [EINECS]
2-Naphthalenecarboxamide, N-(2,4-dimethylphenyl)-3-hydroxy- [ACD/Index Name]
92-75-1 [RN]
N-(2,4-Diméthylphényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-3-hydroxy-2-naphthalenecarboxamide
N-(2,4-Dimethylphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
NAPHTHOL AS-MX
[92-75-1] [RN]
2',4'-Dimethyl-2-Hydroxy-3-Naphthoylanilide
More...

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

MFCD00021633 [DBID]
BIM-0013503.P001 [DBID]
C.I. 37527 [DBID]
CBMicro_013485 [DBID]
NSC 111668 [DBID]
NSC111668 [DBID]
NSC50682 [DBID]
ZINC00295767 [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: 412.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 203.2±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3933.39
ACD/KOC (pH 5.5): 13018.79
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3638.41
ACD/KOC (pH 7.4): 12042.47
Polar Surface Area: 49 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 233.4±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):  507.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-009 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):  2.793
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.814E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0441
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1931
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2535
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 14.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9993 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+004
      Log Koc:  4.252 

 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 = 3.153 (BCF = 1422)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.26E+007  hours   (2.192E+006 days)
    Half-Life from Model Lake : 5.738E+008  hours   (2.391E+007 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       0.0398          3.95         1000       
   Water     9.26            900          1000       
   Soil      69.5            1.8e+003     1000       
   Sediment  21.2            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement