ChemSpider 2D Image | Naphthol AS-D | C18H15NO2

Naphthol AS-D

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID60605

More details:






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

135-61-5 [RN]
205-205-0 [EINECS]
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methylphenyl)- [ACD/Index Name]
3-Hydroxy-2'-methyl-2-naphthanilide
3-Hydroxy-N-(2-méthylphényl)-2-naphtamide [French] [ACD/IUPAC Name]
3-HYDROXY-N-(2-METHYLPHENYL)-2-NAPHTHALENECARBOXAMIDE
3-Hydroxy-N-(2-methylphenyl)-2-naphthamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(2-methylphenyl)-2-naphthamide [ACD/IUPAC Name]
Naphthol AS-D
(3-hydroxy(2-naphthyl))-N-(2-methylphenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021634 [DBID]
C.I. 37520 [DBID]
ChemDiv3_000079 [DBID]
EU-0067019 [DBID]
NSC 37188 [DBID]
NSC37188 [DBID]
ZINC00235673 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 195.5±25.9 °C
Index of Refraction: 1.716
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2868.83
ACD/KOC (pH 5.5): 10386.71
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2643.77
ACD/KOC (pH 7.4): 9571.87
Polar Surface Area: 49 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 217.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  9.866
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9961
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2016
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9771
 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):  6.19E-007 Pa (4.64E-009 mm Hg)
  Log Koa (Koawin est  ): 13.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4256 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+004
      Log Koc:  4.042 

 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 = 2.732 (BCF = 539)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.669E+007  hours   (2.362E+006 days)
    Half-Life from Model Lake : 6.184E+008  hours   (2.577E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0252          4.18         1000       
   Water     10.9            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  7.5             8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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