ChemSpider 2D Image | 1,3-dioxolo[4,5-g]quinoline-7-carboxamide, 6-amino-N-phenyl- | C17H13N3O3

1,3-dioxolo[4,5-g]quinoline-7-carboxamide, 6-amino-N-phenyl-

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID637391

More details:






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

1,3-dioxolo[4,5-g]quinoline-7-carboxamide, 6-amino-N-phenyl-
(6-amino(2H-1,3-dioxolano[4,5-g]quinolin-7-yl))-N-benzamide
131336-38-4 [RN]
6-Amino-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid phenylamide
6-amino-N-phenyl[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
6-amino-N-phenyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
AC1LE3NS
AGN-PC-0JVKJR
MFCD03307841
MolPort-001-540-622
More...

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

A2828/0119482 [DBID]
AG-205/41905179 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.773
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 50.82
ACD/KOC (pH 5.5): 534.73
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 66.99
ACD/KOC (pH 7.4): 704.95
Polar Surface Area: 86 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 80.4±3.0 dyne/cm
Molar Volume: 209.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  10.22
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.787E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -17.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2367  (months      )
   Biowin4 (Primary Survey Model) :   3.6605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2428
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3188
 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):  2.8E-007 Pa (2.1E-009 mm Hg)
  Log Koa (Koawin est  ): 21.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  3.4E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.6043 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   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    :  2076
      Log Koc:  3.317 

 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 = 2.038 (BCF = 109.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+016  hours   (6.672E+014 days)
    Half-Life from Model Lake : 1.747E+017  hours   (7.278E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.01e-010       1.2          1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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