ChemSpider 2D Image | N-{4-[(3-Methyl-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]phenyl}acetamide | C25H19N3O3

N-{4-[(3-Methyl-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]phenyl}acetamide

  • Molecular FormulaC25H19N3O3
  • Average mass409.437 Da
  • Monoisotopic mass409.142639 Da
  • ChemSpider ID1060693

More details:

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

Acetamide, N-[4-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]phenyl]- [ACD/Index Name]
N-{4-[(3-Methyl-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]chinolin-6-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(3-Methyl-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(3-Méthyl-2,7-dioxo-2,7-dihydro-3H-naphto[1,2,3-de]quinoléin-6-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
cid_1263079
N-[4-(3-Methyl-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinolin-6-ylamino)-phenyl]-acetamide

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

A3108/0131626 [DBID]
ZINC01075356 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 689.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.732
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.25
ACD/KOC (pH 5.5): 399.41
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.25
ACD/KOC (pH 7.4): 399.54
Polar Surface Area: 79 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 289.3±5.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.62E-012 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):  28.2
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.091 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -17.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.5541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0285  (months      )
   Biowin4 (Primary Survey Model) :   3.5373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2075
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1125
 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):  2.16E-010 Pa (1.62E-012 mm Hg)
  Log Koa (Koawin est  ): 19.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+004 
       Octanol/air (Koa) model:  1.72E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8497 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530001 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.291E+004
      Log Koc:  4.111 

 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 = 0.243 (BCF = 1.748)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+016  hours   (6.762E+014 days)
    Half-Life from Model Lake :  1.77E+017  hours   (7.377E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       5.22e-007       1.2          1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement