ChemSpider 2D Image | (3Z)-4,11-Diamino-3-imino-2-(3-methoxypropyl)-2,3-dihydro-1H-naphtho[2,3-f]isoindole-1,5,10-trione | C20H18N4O4

(3Z)-4,11-Diamino-3-imino-2-(3-methoxypropyl)-2,3-dihydro-1H-naphtho[2,3-f]isoindole-1,5,10-trione

  • Molecular FormulaC20H18N4O4
  • Average mass378.381 Da
  • Monoisotopic mass378.132813 Da
  • ChemSpider ID75277

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-4,11-Diamino-3-imino-2-(3-methoxypropyl)-2,3-dihydro-1H-naphtho[2,3-f]isoindol-1,5,10-trion [German] [ACD/IUPAC Name]
(3Z)-4,11-Diamino-3-imino-2-(3-methoxypropyl)-2,3-dihydro-1H-naphtho[2,3-f]isoindole-1,5,10-trione [ACD/IUPAC Name]
(3Z)-4,11-Diamino-3-imino-2-(3-méthoxypropyl)-2,3-dihydro-1H-naphto[2,3-f]isoindole-1,5,10-trione [French] [ACD/IUPAC Name]
1H-Naphth[2,3-f]isoindole-1,5,10-trione, 4,11-diamino-2,3-dihydro-3-imino-2-(3-methoxypropyl)-, (3Z)- [ACD/Index Name]
12222-85-4 [RN]
13418-49-0 [RN]
1H-Naphth(2,3-f)isoindole-1,5,10-trione, 4,11-diamino-2,3-dihydro-3-imino-2-(3-methoxypropyl)-
4,11-Diamino-2,3-dihydro-3-imino-2-(3-methoxypropyl)-1H-naphth(2,3-f)isoindole-1,5,10-trione

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

Density: 1.6±0.1 g/cm3
Boiling Point: 676.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.7±34.3 °C
Index of Refraction: 1.756
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.82
ACD/KOC (pH 5.5): 495.06
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.83
ACD/KOC (pH 7.4): 495.13
Polar Surface Area: 140 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 238.9±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-015  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  42.08
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1323 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.832E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -23.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0236
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9852  (months      )
   Biowin4 (Primary Survey Model) :   3.2363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1838
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7118
 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):  7.19E-010 Pa (5.39E-012 mm Hg)
  Log Koa (Koawin est  ): 24.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+003 
       Octanol/air (Koa) model:  3.7E+011 
   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 = 168.4120 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  57.69
      Log Koc:  1.761 

 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 = -0.742 (BCF = 0.1812)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.398E+021  hours   (2.666E+020 days)
    Half-Life from Model Lake :  6.98E+022  hours   (2.908E+021 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       6.16e-013       1.52         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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