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Search term: 1456-63-9 (Found by approved synonym)
ChemSpider 2D Image | 1-Amino-9,10-dihydro-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-2-anthracenecarboxamide | C19H17N3O6

1-Amino-9,10-dihydro-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-2-anthracenecarboxamide

  • Molecular FormulaC19H17N3O6
  • Average mass383.355 Da
  • Monoisotopic mass383.111725 Da
  • ChemSpider ID4576683

More details:

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

1456-63-9 [RN]
1-Amino-9,10-dihydro-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-2-anthracenecarboxamide
1-Amino-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-9,10-dihydro-2-anthracencarboxamid [German] [ACD/IUPAC Name]
1-Amino-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide [ACD/IUPAC Name]
1-Amino-N-(3-méthoxypropyl)-4-nitro-9,10-dioxo-9,10-dihydro-2-anthracènecarboxamide [French] [ACD/IUPAC Name]
1-Amino-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
215-939-3 [EINECS]
2-Anthracenecarboxamide, 1-amino-9,10-dihydro-N-(3-methoxypropyl)-4-nitro-9,10-dioxo- [ACD/Index Name]
1-Amino-9,10-2H-N-(3-methoxypropyl)-4-nitro-9,10-dioxo-2-anthramide
1-Amino-9,10-2H-N-(3-methoxypropyl)-4-nitro-9,10-dioxoanthracene-2-carboxamide
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.9±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.77
ACD/KOC (pH 5.5): 1164.05
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.77
ACD/KOC (pH 7.4): 1164.04
Polar Surface Area: 144 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 269.4±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-011 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):  0.1226
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -20.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0973
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9396  (months      )
   Biowin4 (Primary Survey Model) :   3.2291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2203
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7435
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 24.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  6.79E+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 =  22.8628 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.614 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    :  17.57
      Log Koc:  1.245 

 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 = 1.517 (BCF = 32.87)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+019  hours   (5.79E+017 days)
    Half-Life from Model Lake : 1.516E+020  hours   (6.316E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       4.86e-011       11.2         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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