ChemSpider 2D Image | 4-Chloro-2-nitrophenol | C6H4ClNO3


  • Molecular FormulaC6H4ClNO3
  • Average mass173.554 Da
  • Monoisotopic mass172.987976 Da
  • ChemSpider ID6714

More details:

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

201-927-5 [EINECS]
4-Chlor-2-nitrophenol [German] [ACD/IUPAC Name]
4-Chloro-2-nitrophenol [ACD/IUPAC Name]
4-Chloro-2-nitrophénol [French] [ACD/IUPAC Name]
89-64-5 [RN]
MFCD00007113 [MDL number]
Phenol, 4-chloro-2-nitro- [ACD/Index Name]
[89-64-5] [RN]

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

25580_FLUKA [DBID]
AI3-28527 [DBID]
AN-1560 [DBID]
NSC 520345 [DBID]
NSC520345 [DBID]
SBB041094 [DBID]
ST5214759 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A18150
      26-36/37 Alfa Aesar A18150
      26-36/37-60 Alfa Aesar A18150
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A18150
      H302-H315-H319-H335 Alfa Aesar A18150
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18150
      Warning Alfa Aesar A18150
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A18150
  • Gas Chromatography
    • Retention Index (Kovats):

      1476 (estimated with error: 89) NIST Spectra mainlib_228900, replib_117767, replib_220943
    • Retention Index (Normal Alkane):

      2907 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (1 min) ^ 2 0C/min -> 100 0C (2 min) ^ 1.7 0C/min -> 180 0C (1 min) ^ 25 0C/min -> 220 0C (10 min); CAS no: 89645; Active phase: BP-20; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rodrigues, F.; Caldera, M.; Camara, J.S., development of a dynamic headspace solid-phase microextraction procedure coupled to GC-qMSD for evaluation the chemical profile in alcoholic beverages, Anal. Chim. Acta, 609, 2008, 82-104.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 242.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 100.4±21.8 °C
Index of Refraction: 1.627
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 38.79
ACD/KOC (pH 5.5): 458.76
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 41.13
Polar Surface Area: 66 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 111.7±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) =  2.55
    Log Kow (Exper. database match) =  2.46
       Exper. Ref:  Schwarzenbach,RP et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000328  (Modified Grain method)
    MP  (exp database):  88.5 deg C
    Subcooled liquid VP: 0.00134 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):  468.9
       log Kow used: 2.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  141 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.18 mg/L
    Wat Sol (Exper. database match) =  141.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-006  atm-m3/mole
   Group Method:   4.66E-009  atm-m3/mole
   Exper Database: 1.26E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (exp database)
  Log Kaw used:  -3.288  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2933
   Biowin2 (Non-Linear Model)     :   0.0443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0142
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 5.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  1.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3561 E-12 cm3/molecule-sec
      Half-Life =     7.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (expkow database)

 Volatilization from Water:
    Henry LC:  1.26E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      62.56  hours   (2.607 days)
    Half-Life from Model Lake :      792.9  hours   (33.04 days)

 Removal In Wastewater Treatment:
    Total removal:               3.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.87  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            189          1000       
   Water     22.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.175           8.1e+003     0          
     Persistence Time: 923 hr


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