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Search term: 56136-84-6 (Found by approved synonym)
ChemSpider 2D Image | 1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone | C9H7NO5

1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone

  • Molecular FormulaC9H7NO5
  • Average mass209.156 Da
  • Monoisotopic mass209.032425 Da
  • ChemSpider ID83085

More details:

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

1-(6-Nitro-1,3-benzodioxol-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(6-Nitro-1,3-benzodioxol-5-yl)ethanone [ACD/IUPAC Name]
1-(6-Nitro-1,3-benzodioxol-5-yl)éthanone [French] [ACD/IUPAC Name]
1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethan-1-one
260-010-8 [EINECS]
4',5'-(Methylenedioxy)-2'-nitroacetophenone
56136-84-6 [RN]
Ethanone, 1-(6-nitro-1,3-benzodioxol-5-yl)- [ACD/Index Name]
1-(5-nitrobenzo[d][1,3]dioxol-6-yl)ethanone
1-(6-nitro-1,3-benzodioxol-5-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00156297 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 392.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 202.5±29.9 °C
Index of Refraction: 1.596
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 162.43
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.60
ACD/KOC (pH 7.4): 162.43
Polar Surface Area: 81 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 144.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000315 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):  754
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-011  atm-m3/mole
   Group Method:   1.20E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6136
   Biowin2 (Non-Linear Model)     :   0.8283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4471
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1957
 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):  0.042 Pa (0.000315 mm Hg)
  Log Koa (Koawin est  ): 10.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  0.00473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00257 
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  0.275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7714 E-12 cm3/molecule-sec
      Half-Life =     2.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.94
      Log Koc:  1.229 

 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 = -0.344 (BCF = 0.4529)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      707.1  hours   (29.46 days)
    Half-Life from Model Lake :       7835  hours   (326.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             68.1         1000       
   Water     39              900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 735 hr

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