ChemSpider 2D Image | 2-Nitroterephthalaldehyde | C8H5NO4

2-Nitroterephthalaldehyde

  • Molecular FormulaC8H5NO4
  • Average mass179.130 Da
  • Monoisotopic mass179.021851 Da
  • ChemSpider ID2031117

More details:

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

1,4-Benzenedicarboxaldehyde, 2-nitro- [ACD/Index Name]
2-Nitrotéréphtalaldéhyde [French] [ACD/IUPAC Name]
2-Nitroterephthalaldehyd [German] [ACD/IUPAC Name]
2-Nitroterephthalaldehyde [ACD/IUPAC Name]
2-nitrobenzene-1,4-dicarbaldehyde
2-Nitro-benzene-1,4-dicarbaldehyde
2-nitroterephthalaldehyde (en)
2-nitroterephthalaldehyde|1,4-benzenedicarboxaldehyde, 2-nitro-
39909-72-3 [RN]
AC1MCPRR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03845218 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 363.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 193.3±19.3 °C
Index of Refraction: 1.666
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.65
ACD/KOC (pH 5.5): 163.01
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.65
ACD/KOC (pH 7.4): 163.01
Polar Surface Area: 80 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 124.6±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-012  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  3.598e+005
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.921E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -17.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2310
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0144
   Biowin6 (MITI Non-Linear Model):   0.9686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3572
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.97E-008 Pa (5.98E-010 mm Hg)
  Log Koa (Koawin est  ): 16.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  1.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8256 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+016  hours   (8.97E+014 days)
    Half-Life from Model Lake : 2.349E+017  hours   (9.786E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.72e-009       7.59         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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