ChemSpider 2D Image | 4-(4-N-Methyl-N-nitrosaminostyryl)quinoline | C18H15N3O

4-(4-N-Methyl-N-nitrosaminostyryl)quinoline

  • Molecular FormulaC18H15N3O
  • Average mass289.331 Da
  • Monoisotopic mass289.121521 Da
  • ChemSpider ID4447492
  • Double-bond stereo - Double-bond stereo


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

4-[p-(Methylnitrosamino)styryl]quinoline
16699-10-8 [RN]
4-(2-(4-(1-methyl-2-oxohydrazino)phenyl)vinyl)quinoline
4-(4-N-Methyl-N-nitrosaminostyryl)quinoline
4-[(E)-2-(4-Chinolinyl)vinyl]-N-methyl-N-nitrosoanilin [German] [ACD/IUPAC Name]
Benzenamine, N-methyl-N-nitroso-4-[(E)-2-(4-quinolinyl)ethenyl]- [ACD/Index Name]
Benzenamine, N-methyl-N-nitroso-4-[2- (4-quinolinyl)ethenyl]-
N-Methyl-N-nitroso-4-(2-(4-quinolinyl)ethenyl)benzenamine
N-Méthyl-N-nitroso-4-[(E)-2-(4-quinoléinyl)vinyl]aniline [French] [ACD/IUPAC Name]
N-Methyl-N-nitroso-4-[(E)-2-(4-quinolinyl)vinyl]aniline [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC101984 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.4±29.6 °C
Index of Refraction: 1.616
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 268.74
ACD/KOC (pH 5.5): 1755.71
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 358.40
ACD/KOC (pH 7.4): 2341.50
Polar Surface Area: 46 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 253.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  3.857
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.534E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0853
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1746  (months      )
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2582
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3448
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  6.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2441 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.8441 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.461 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.829E+005
      Log Koc:  5.452 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.013E+007  hours   (2.922E+006 days)
    Half-Life from Model Lake : 7.651E+008  hours   (3.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000267        1.3          1000       
   Water     8.3             1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.76            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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