Found 1 result

Search term: JSPWKXVREJVMOS-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(4-Methoxyphenyl)-3,4-dihydro-2-quinolinamine | C16H16N2O

N-(4-Methoxyphenyl)-3,4-dihydro-2-quinolinamine

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID682291

More details:

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

2-Quinolinamine, 3,4-dihydro-N-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-3,4-dihydro-2-chinolinamin [German] [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-3,4-dihydro-2-quinoléinamine [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-3,4-dihydro-2-quinolinamine [ACD/IUPAC Name]
N-(4-methoxyphenyl)-3,4-dihydroquinolin-2-amine
3,4-dihydro-2(1H)-quinolinylidene(4-methoxyphenyl)amine

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

ChemDiv3_002912 [DBID]
MLS000054996 [DBID]
SMR000065809 [DBID]
ZINC00273546 [DBID]
ZINC00273548 [DBID]
ZINC02480001 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 75.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 35.15
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 107.37
ACD/KOC (pH 7.4): 797.99
Polar Surface Area: 34 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 219.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-005 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):  9.563
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.089E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5803
   Biowin2 (Non-Linear Model)     :   0.5852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0292
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3485
 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):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6059 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+004
      Log Koc:  4.049 

 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 = 2.348 (BCF = 222.8)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+005  hours   (1.468E+004 days)
    Half-Life from Model Lake : 3.843E+006  hours   (1.601E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0181          5.63         1000       
   Water     11.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement