ChemSpider 2D Image | 5-Chloro-2-nitrobenzaldehyde | C7H4ClNO3

5-Chloro-2-nitrobenzaldehyde

  • Molecular FormulaC7H4ClNO3
  • Average mass185.565 Da
  • Monoisotopic mass184.987976 Da
  • ChemSpider ID73190

More details:

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

229-614-9 [EINECS]
5-Chlor-2-nitrobenzaldehyd [German] [ACD/IUPAC Name]
5-Chloro-2-nitrobenzaldehyde [ACD/IUPAC Name]
5-Chloro-2-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
6628-86-0 [RN]
Benzaldehyde, 5-chloro-2-nitro- [ACD/Index Name]
[6628-86-0] [RN]
119699-81-9 [RN]
2-Nitro-5-chlorobenzaldehyde
4-Chloro-2-formylnitrobenzene
More...

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

1910197 [DBID]
MFCD00007289 [DBID]
25407_FLUKA [DBID]
C58800_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC59734 [DBID]
ZINC01689764 [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: 310.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.4±23.7 °C
Index of Refraction: 1.630
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.91
ACD/KOC (pH 5.5): 367.37
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.91
ACD/KOC (pH 7.4): 367.37
Polar Surface Area: 63 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 124.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000658  (Modified Grain method)
    Subcooled liquid VP: 0.00246 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):  294
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-008  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -5.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4564
   Biowin2 (Non-Linear Model)     :   0.9539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4147
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0560
 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):  0.328 Pa (0.00246 mm Hg)
  Log Koa (Koawin est  ): 7.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-006 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00033 
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9650 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.29
      Log Koc:  1.794 

 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 = 0.973 (BCF = 9.392)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4009  hours   (167.1 days)
    Half-Life from Model Lake : 4.385E+004  hours   (1827 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           15.1         1000       
   Water     25.8            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 971 hr

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