ChemSpider 2D Image | aclonifen | C12H9ClN2O3

aclonifen

  • Molecular FormulaC12H9ClN2O3
  • Average mass264.664 Da
  • Monoisotopic mass264.030182 Da
  • ChemSpider ID83411

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1762RDA835
277-704-1 [EINECS]
2-Chlor-6-nitro-3-phenoxyanilin [German] [ACD/IUPAC Name]
2-Chloro-6-nitro-3-phenoxyaniline [ACD/IUPAC Name]
2-Chloro-6-nitro-3-phénoxyaniline [French] [ACD/IUPAC Name]
2-Chloro-6-nitro-3-phenoxybenzenamine
74070-46-5 [RN]
aclonifen [BSI] [ISO]
aclonifène [French] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36792_RIEDEL [DBID]
CME 127 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO ) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. ChEBI CHEBI:137374
  • Gas Chromatography
    • Retention Index (Kovats):

      2330 (estimated with error: 89) NIST Spectra mainlib_366428
    • Retention Index (Normal Alkane):

      2257 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 74070465; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.4±27.9 °C
Index of Refraction: 1.656
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 617.08
ACD/KOC (pH 5.5): 3458.82
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 617.08
ACD/KOC (pH 7.4): 3458.82
Polar Surface Area: 81 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 186.1±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) =  3.88
    Log Kow (Exper. database match) =  4.04
       Exper. Ref:  Nandihalli,UB et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-006  (Modified Grain method)
    MP  (exp database):  81.5 deg C
    VP  (exp database):  1.20E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.34E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.946
       log Kow used: 4.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7033 mg/L
    Wat Sol (Exper. database match) =  2.50
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   8.10E-010  atm-m3/mole
   Exper Database: 1.67E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (exp database)
  Log Kaw used:  -6.166  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1603
   Biowin2 (Non-Linear Model)     :   0.0418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0670  (months      )
   Biowin4 (Primary Survey Model) :   3.1658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1616
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3299
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 10.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7360 E-12 cm3/molecule-sec
      Half-Life =     0.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1381
      Log Koc:  3.140 

 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 = 2.411 (BCF = 257.5)
       log Kow used: 4.04 (expkow database)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.704E+004  hours   (2377 days)
    Half-Life from Model Lake : 6.224E+005  hours   (2.593E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0655          20.2         1000       
   Water     9.16            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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