ChemSpider 2D Image | 2-Hydrazino-4,7,8-trimethylquinoline | C12H15N3

2-Hydrazino-4,7,8-trimethylquinoline

  • Molecular FormulaC12H15N3
  • Average mass201.268 Da
  • Monoisotopic mass201.126602 Da
  • ChemSpider ID1909247

More details:

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

2-Hydrazino-4,7,8-trimethylchinolin [German] [ACD/IUPAC Name]
2-Hydrazino-4,7,8-triméthylquinoléine [French] [ACD/IUPAC Name]
2-Hydrazino-4,7,8-trimethylquinoline [ACD/IUPAC Name]
2-hydrazinyl-4,7,8-trimethylquinoline
793727-49-8 [RN]
Quinoline, 2-hydrazinyl-4,7,8-trimethyl- [ACD/Index Name]
(4,7,8-trimethylquinolin-2-yl)hydrazine
(4,7,8-Trimethyl-quinolin-2-yl)-hydrazine
(E)-2-hydrazono-4,7,8-trimethyl-1,2-dihydroquinoline
[793727-49-8] [RN]
More...

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

MFCD06364948 [DBID]
ZINC03445766 [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: 408.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.1±27.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 14.32
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 50.63
    ACD/KOC (pH 7.4): 470.57
    Polar Surface Area: 51 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 172.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  75.5
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2204e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.490E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.8678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1106
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5655
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 13.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  7.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.599E+004
      Log Koc:  4.415 

 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 = 1.785 (BCF = 61.01)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.063E+008  hours   (2.526E+007 days)
    Half-Life from Model Lake : 6.614E+009  hours   (2.756E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.04e-005       1.28         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement