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ChemSpider 2D Image | 1-(2-Nitrophenyl)naphthalene | C16H11NO2

1-(2-Nitrophenyl)naphthalene

  • Molecular FormulaC16H11NO2
  • Average mass249.264 Da
  • Monoisotopic mass249.078979 Da
  • ChemSpider ID193691

More details:

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

1-(2-Nitrophényl)naphtalène [French] [ACD/IUPAC Name]
1-(2-Nitrophenyl)naphthalene [ACD/IUPAC Name]
1-(2-Nitrophenyl)naphthalin [German] [ACD/IUPAC Name]
5415-59-8 [RN]
Naphthalene, 1-(2-nitrophenyl)- [ACD/Index Name]
6265-94-7 [RN]
NAPHTHALENE,1-(2-NITROPHENYL)-

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

NSC10209 [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: 395.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 185.0±12.1 °C
Index of Refraction: 1.673
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5816.25
ACD/KOC (pH 5.5): 17231.51
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5816.25
ACD/KOC (pH 7.4): 17231.51
Polar Surface Area: 46 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 200.7±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-012 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):  156.5
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -14.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.3670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6513
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 17.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  4.83E+004 
   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 =  38.2486 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.969E+004
      Log Koc:  4.776 

 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 = 1.264 (BCF = 18.35)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+013  hours   (8.751E+011 days)
    Half-Life from Model Lake : 2.291E+014  hours   (9.547E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000426        6.71         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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