ChemSpider 2D Image | 1-[(Z)-2-Nitrovinyl]naphthalene | C12H9NO2

1-[(Z)-2-Nitrovinyl]naphthalene

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID10555084

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(Z)-2-Nitrovinyl]naphtalène [French] [ACD/IUPAC Name]
1-[(Z)-2-Nitrovinyl]naphthalene [ACD/IUPAC Name]
1-[(Z)-2-Nitrovinyl]naphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1-[(Z)-2-nitroethenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 368.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 182.6±12.1 °C
Index of Refraction: 1.689
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.66
ACD/KOC (pH 5.5): 1355.19
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.66
ACD/KOC (pH 7.4): 1355.19
Polar Surface Area: 46 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 160.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  38.73
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -4.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1894
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7174 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.2374 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.047 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7208
      Log Koc:  3.858 

 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 = 1.705 (BCF = 50.67)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2439  hours   (101.6 days)
    Half-Life from Model Lake : 2.673E+004  hours   (1114 days)

 Removal In Wastewater Treatment:
    Total removal:               6.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.649           7.85         1000       
   Water     24.2            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.508           3.24e+003    0          
     Persistence Time: 484 hr

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