ChemSpider 2D Image | 2-Amino-4-benzo[1,3]dioxol-5-yl-3-nitro-4H-pyrano[3,2-c]chromen-5-one | C19H12N2O7

2-Amino-4-benzo[1,3]dioxol-5-yl-3-nitro-4H-pyrano[3,2-c]chromen-5-one

  • Molecular FormulaC19H12N2O7
  • Average mass380.308 Da
  • Monoisotopic mass380.064453 Da
  • ChemSpider ID2408282

More details:

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

2-Amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4H,5H-pyrano[3,2-c]chromen-5-on [German] [ACD/IUPAC Name]
2-Amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4H,5H-pyrano[3,2-c]chromen-5-one [ACD/IUPAC Name]
2-Amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4H,5H-pyrano[3,2-c]chromén-5-one [French] [ACD/IUPAC Name]
2-Amino-4-benzo[1,3]dioxol-5-yl-3-nitro-4H-pyrano[3,2-c]chromen-5-one
4H,5H-Pyrano[3,2-c][1]benzopyran-5-one, 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro- [ACD/Index Name]

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

BAS 07416309 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.5±31.5 °C
Index of Refraction: 1.745
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.20
ACD/KOC (pH 5.5): 436.15
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.20
ACD/KOC (pH 7.4): 436.15
Polar Surface Area: 126 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 84.0±5.0 dyne/cm
Molar Volume: 230.4±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.65E-010 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):  6233
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -10.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1476
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0457
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2694
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 11.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  0.0668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.4362 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.976 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.403749 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.175 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.1
      Log Koc:  1.749 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.02E+009  hours   (1.675E+008 days)
    Half-Life from Model Lake : 4.386E+010  hours   (1.827E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00598         0.451        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 902 hr

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