ChemSpider 2D Image | 4-(1-naphthylazo)-1-naphthol | C20H14N2O

4-(1-naphthylazo)-1-naphthol

  • Molecular FormulaC20H14N2O
  • Average mass298.338 Da
  • Monoisotopic mass298.110626 Da
  • ChemSpider ID12625902
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Naphthalenol, 4-[(E)-2-(1-naphthalenyl)diazenyl]- [ACD/Index Name]
4-(1-naphthylazo)-1-naphthol
4-[(E)-1-Naphthyldiazenyl]-1-naphthol [ACD/IUPAC Name]
4-[(E)-1-Naphthyldiazenyl]-1-naphthol [German] [ACD/IUPAC Name]
4-[(E)-1-Naphtyldiazényl]-1-naphtol [French] [ACD/IUPAC Name]
2653-72-7 [RN]
4-(1-Naphthyldiazenyl)-1-naphthol [ACD/IUPAC Name]
4-[(E)-2-(NAPHTHALEN-1-YL)DIAZEN-1-YL]NAPHTHALEN-1-OL
CI NO 12020
Solvent Brown 5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 372.4±14.6 °C
Index of Refraction: 1.662
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9120.94
ACD/KOC (pH 5.5): 23768.43
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8159.99
ACD/KOC (pH 7.4): 21264.27
Polar Surface Area: 45 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 247.2±7.0 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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  0.01065
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   9.09E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.842E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4795
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0503
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3238
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0770 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.151E+005
      Log Koc:  5.618 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.113E+008  hours   (4.636E+006 days)
    Half-Life from Model Lake : 1.214E+009  hours   (5.057E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00278         9.84         1000       
   Water     3.35            900          1000       
   Soil      48.8            1.8e+003     1000       
   Sediment  47.9            8.1e+003     0          
     Persistence Time: 3.34e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form