ChemSpider 2D Image | 2-Acetyl-4-chloro-6-nitrophenol | C8H6ClNO4

2-Acetyl-4-chloro-6-nitrophenol

  • Molecular FormulaC8H6ClNO4
  • Average mass215.590 Da
  • Monoisotopic mass214.998535 Da
  • ChemSpider ID599716

More details:

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

1-(5-Chlor-2-hydroxy-3-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethanone [ACD/IUPAC Name]
1-(5-Chloro-2-hydroxy-3-nitrophényl)éthanone [French] [ACD/IUPAC Name]
2-Acetyl-4-chloro-6-nitrophenol
2-Acetyl-6-nitro-4-chloro phenol
2-Hydroxy-5-chloro-3-nitroacetophenone
5'-Chloro-2'-hydroxy-3'-nitroacetophenone
84942-40-5 [RN]
Ethanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)- [ACD/Index Name]
MFCD00191921 [MDL number]
More...

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

415774_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27417
      36/37/38 Alfa Aesar H27417
      H315-H319-H335 Alfa Aesar H27417
      IRRITANT Alfa Aesar H27417
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27417
      Warning Alfa Aesar H27417
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27417

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

Density: 1.5±0.1 g/cm3
Boiling Point: 260.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 111.5±27.3 °C
Index of Refraction: 1.609
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 195.56
ACD/KOC (pH 5.5): 1480.45
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 24.97
ACD/KOC (pH 7.4): 189.01
Polar Surface Area: 83 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 143.2±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-006  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  97.57
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1610.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   9.52E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2801
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3619
 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):  0.00777 Pa (5.83E-005 mm Hg)
  Log Koa (Koawin est  ): 6.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000386 
       Octanol/air (Koa) model:  5.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  4.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2768 E-12 cm3/molecule-sec
      Half-Life =    38.645 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.6
      Log Koc:  2.163 

 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 = 0.778 (BCF = 5.997)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.74  hours   (3.072 days)
    Half-Life from Model Lake :      927.5  hours   (38.65 days)

 Removal In Wastewater Treatment:
    Total removal:               6.39  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.63  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            927          1000       
   Water     18.3            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.425           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement