ChemSpider 2D Image | Abanoquil | C22H25N3O4

Abanoquil

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID143896

More details:






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

2-(6,7-bis(methyloxy)-3,4-dihydro-2(1H)-isoquinolinyl)-6,7-bis(methyloxy)-4-quinolinamine
2-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-6,7-dimethoxy-4-chinolinamin [German] [ACD/IUPAC Name]
2-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-6,7-diméthoxy-4-quinoléinamine [French] [ACD/IUPAC Name]
2-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-6,7-dimethoxy-4-quinolinamine [ACD/IUPAC Name]
2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-6,7-dimethoxyquinolin-4-amine
4-Amino-2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-6,7-dimethoxyquinoline
4-Quinolinamine, 2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-6,7-dimethoxy- [ACD/Index Name]
6761
90402-40-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UK 52046 [DBID]
UK-52,046 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.39
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 8.17
ACD/KOC (pH 7.4): 72.36
Polar Surface Area: 79 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 317.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  6.311
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -16.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.9445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8491
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 19.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  4.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.1493 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.489 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.719E+006
      Log Koc:  6.570 

 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 = 1.747 (BCF = 55.85)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.26E+014  hours   (2.608E+013 days)
    Half-Life from Model Lake : 6.829E+015  hours   (2.845E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.77e-009       0.916        1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr




                    

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