ChemSpider 2D Image | DF4912750 | C8H5NO5

DF4912750

  • Molecular FormulaC8H5NO5
  • Average mass195.129 Da
  • Monoisotopic mass195.016769 Da
  • ChemSpider ID12310

More details:

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

1,3-Benzodioxole-5-carboxaldehyde, 6-nitro- [ACD/Index Name]
211-926-1 [EINECS]
3,4-(Methylenedioxy)-6-nitrobenzaldehyde
4,5-Methylenedioxy-2-nitrobenzaldehyde
6-Nitro-1,3-benzodioxol-5-carbaldehyd [German] [ACD/IUPAC Name]
6-Nitro-1,3-benzodioxole-5-carbaldehyde [ACD/IUPAC Name]
6-Nitro-1,3-benzodioxole-5-carbaldéhyde [French] [ACD/IUPAC Name]
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
6-nitro-2H-1,3-benzodioxole-5-carbaldehyde
6-nitropiperonal
More...

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

137650_ALDRICH [DBID]
AE-641/30608017 [DBID]
AI3-63081 [DBID]
NCIOpen2_000226 [DBID]
NSC 40550 [DBID]
NSC 66217 [DBID]
NSC40550 [DBID]
NSC66217 [DBID]
ZINC00119450 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 365.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 195.0±29.9 °C
Index of Refraction: 1.658
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.63
ACD/KOC (pH 5.5): 134.72
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.63
ACD/KOC (pH 7.4): 134.72
Polar Surface Area: 81 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 124.1±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-005  (Modified Grain method)
    MP  (exp database):  93-94 deg C
    Subcooled liquid VP: 0.000418 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):  828.1
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-011  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.859E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7820
   Biowin6 (MITI Non-Linear Model):   0.5878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7897
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 10.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  0.00379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2450 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.98
      Log Koc:  1.078 

 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 = 0.524 (BCF = 3.343)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        267  hours   (11.12 days)
    Half-Life from Model Lake :       3029  hours   (126.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.845           12.7         1000       
   Water     39.7            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 677 hr

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