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Search term: 219539-02-3 (Found by approved synonym)
ChemSpider 2D Image | 2-[(6-CHLORO-4H-1,3-BENZODIOXIN-8-YL)METHOXY]-5-NITROBENZALDEHYDE | C16H12ClNO6

2-[(6-CHLORO-4H-1,3-BENZODIOXIN-8-YL)METHOXY]-5-NITROBENZALDEHYDE

  • Molecular FormulaC16H12ClNO6
  • Average mass349.723 Da
  • Monoisotopic mass349.035309 Da
  • ChemSpider ID2054833

More details:

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

2-[(6-Chlor-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrobenzaldehyd [German] [ACD/IUPAC Name]
2-[(6-CHLORO-4H-1,3-BENZODIOXIN-8-YL)METHOXY]-5-NITROBENZALDEHYDE [ACD/IUPAC Name]
2-[(6-Chloro-4H-1,3-benzodioxin-8-yl)méthoxy]-5-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
219539-02-3 [RN]
Benzaldehyde, 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitro- [ACD/Index Name]
[219539-02-3] [RN]
2-((6-Chloro-4H-benzo[d][1,3]dioxin-8-yl)methoxy)-5-nitrobenzaldehyde
2-[(6-CHLORO-2,4-DIHYDRO-1,3-BENZODIOXIN-8-YL)METHOXY]-5-NITROBENZALDEHYDE
2-Chloro-3-cyanopyrazine
3-Chloropyrazine-2-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00152856 [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: 574.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.5±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.69
    ACD/KOC (pH 5.5): 1372.77
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.69
    ACD/KOC (pH 7.4): 1372.77
    Polar Surface Area: 91 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 238.5±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-007 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):  1.673
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-014  atm-m3/mole
   Group Method:   4.06E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -11.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2947
   Biowin2 (Non-Linear Model)     :   0.8540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9475  (months      )
   Biowin4 (Primary Survey Model) :   3.4106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2430
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1707
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9022 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.2
      Log Koc:  2.398 

 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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.697E+007  hours   (1.124E+006 days)
    Half-Life from Model Lake : 2.942E+008  hours   (1.226E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00151         6.43         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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