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Search term: 38818-50-7 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-3-nitrobenzoyl chloride | C7H3Cl2NO3

4-Chloro-3-nitrobenzoyl chloride

  • Molecular FormulaC7H3Cl2NO3
  • Average mass220.010 Da
  • Monoisotopic mass218.949005 Da
  • ChemSpider ID110073

More details:

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

254-133-6 [EINECS]
38818-50-7 [RN]
4-Chlor-3-nitrobenzoylchlorid [German] [ACD/IUPAC Name]
4-Chloro-3-nitrobenzoyl chloride [ACD/IUPAC Name]
Benzoyl chloride, 4-chloro-3-nitro- [ACD/Index Name]
Chlorure de 4-chloro-3-nitrobenzoyle [French] [ACD/IUPAC Name]
[38818-50-7] [RN]
3,5-Dinitro-o-toluic acid
3-nitro-4-chlorobenzoyl chloride
3-Nitro-4-chlorobenzoylchloride
More...

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

MFCD00035743 [DBID]
407925_ALDRICH [DBID]
ZINC04261967 [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: 301.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±22.3 °C
Index of Refraction: 1.603
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.66
ACD/KOC (pH 5.5): 680.51
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.66
ACD/KOC (pH 7.4): 680.51
Polar Surface Area: 63 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 139.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000225  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  335.2
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -4.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1553
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0992
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 6.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  9.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1563 E-12 cm3/molecule-sec
      Half-Life =    68.445 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.31
      Log Koc:  1.993 

 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 = 0.762 (BCF = 5.781)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2257  hours   (94.05 days)
    Half-Life from Model Lake : 2.475E+004  hours   (1031 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            1.64e+003    1000       
   Water     28.8            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  0.0996          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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