ChemSpider 2D Image | 3-Nitro-5,6,7,8-tetrahydroquinoline | C9H10N2O2

3-Nitro-5,6,7,8-tetrahydroquinoline

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID9205547

More details:

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

3-Nitro-5,6,7,8-tetrahydrochinolin [German] [ACD/IUPAC Name]
3-Nitro-5,6,7,8-tétrahydroquinoléine [French] [ACD/IUPAC Name]
3-Nitro-5,6,7,8-tetrahydroquinoline [ACD/IUPAC Name]
84531-35-1 [RN]
Quinoline, 5,6,7,8-tetrahydro-3-nitro- [ACD/Index Name]
[84531-35-1] [RN]
3-nitro-5,6,7,8-tetrahydro-quinoline
BS-18173
MFCD15527169 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 298.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 134.5±27.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.80
    ACD/KOC (pH 5.5): 423.26
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.82
    ACD/KOC (pH 7.4): 423.50
    Polar Surface Area: 59 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 141.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  3806
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.990E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -12.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2673
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1157
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  19.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9653 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4136
      Log Koc:  3.617 

 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 = 0.350 (BCF = 2.238)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+011  hours   (4.613E+009 days)
    Half-Life from Model Lake : 1.208E+012  hours   (5.032E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.66e-005       0.117        1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 636 hr

    Click to predict properties on the Chemicalize site


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