ChemSpider 2D Image | 6-Amino-1H-benzo[de]isoquinoline-1,3(2H)-dione | C12H8N2O2

6-Amino-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC12H8N2O2
  • Average mass212.204 Da
  • Monoisotopic mass212.058578 Da
  • ChemSpider ID1657

More details:






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

1742-95-6 [RN]
1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-amino- [ACD/Index Name]
217-110-1 [EINECS]
4-Amino1,8-naphthalimide
6-Amino-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
6-Amino-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
6-Amino-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
MFCD00006921 [MDL number]
[1742-95-6] [RN]
1H-Benz(de)isoquinoline-1,3(2H)-dione, 6-amino-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DE4081000 [DBID]
4-22-00-06603 (Beilstein Handbook Reference) [Beilstein] [DBID]
4-ANI [DBID]
A0966_SIGMA [DBID]
Bio1_000370 [DBID]
Bio1_000859 [DBID]
Bio1_001348 [DBID]
Bio2_000150 [DBID]
Bio2_000630 [DBID]
BRN 0177185 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.8±27.9 °C
Index of Refraction: 1.765
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.40
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 67.90
Polar Surface Area: 72 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 143.9±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  354.3
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1042.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -10.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4128
   Biowin2 (Non-Linear Model)     :   0.1288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0358
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  3.96E-007 Pa (2.97E-009 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4321 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.2
      Log Koc:  2.308 

 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 = 0.128 (BCF = 1.343)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.416E+009  hours   (1.007E+008 days)
    Half-Life from Model Lake : 2.636E+010  hours   (1.098E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00203         3.04         1000       
   Water     39.8            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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