ChemSpider 2D Image | 3-Chloro-6-hydroxy-2-nitrobenzaldehyde | C7H4ClNO4

3-Chloro-6-hydroxy-2-nitrobenzaldehyde

  • Molecular FormulaC7H4ClNO4
  • Average mass201.564 Da
  • Monoisotopic mass200.982880 Da
  • ChemSpider ID11345373

More details:






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

3-Chlor-6-hydroxy-2-nitrobenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-6-hydroxy-2-nitrobenzaldehyde [ACD/IUPAC Name]
3-Chloro-6-hydroxy-2-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-6-hydroxy-2-nitro- [ACD/Index Name]
412336-53-9 [RN]
MFCD09038106

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 323.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 149.4±27.9 °C
Index of Refraction: 1.675
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 139.73
ACD/KOC (pH 5.5): 1086.56
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 6.14
ACD/KOC (pH 7.4): 47.76
Polar Surface Area: 83 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 123.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-006  (Modified Grain method)
    Subcooled liquid VP: 7.84E-005 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):  408.3
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2538.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-009  atm-m3/mole
   Group Method:   2.45E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.664E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5646
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4231
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2322
 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):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.0948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2980 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.1
      Log Koc:  2.022 

 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 = 1.646 (BCF = 44.27)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+005  hours   (6738 days)
    Half-Life from Model Lake : 1.764E+006  hours   (7.351E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0368          14.8         1000       
   Water     13.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.333           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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