ChemSpider 2D Image | 4-[(4-Chloro-2-nitrophenoxy)methyl]benzoic acid | C14H10ClNO5

4-[(4-Chloro-2-nitrophenoxy)methyl]benzoic acid

  • Molecular FormulaC14H10ClNO5
  • Average mass307.686 Da
  • Monoisotopic mass307.024750 Da
  • ChemSpider ID811507

More details:

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

4-[(4-Chlor-2-nitrophenoxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-Chloro-2-nitrophenoxy)methyl]benzoic acid [ACD/IUPAC Name]
438219-78-4 [RN]
Acide 4-[(4-chloro-2-nitrophénoxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chloro-2-nitrophenoxy)methyl]- [ACD/Index Name]
4-((4-Chloro-2-nitrophenoxy)methyl)benzoic acid
4-({4-chloro-2-nitrophenoxy}methyl)benzoic acid
4-(4-CHLORO-2-NITROPHENOXYMETHYL)BENZOIC ACID
AC1LIHBR
AGN-PC-0JY7GH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922483 [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: 505.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 259.7±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 45.22
    ACD/KOC (pH 5.5): 215.00
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 6.48
    Polar Surface Area: 92 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 210.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-009  (Modified Grain method)
    Subcooled liquid VP: 4.61E-007 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):  1.352
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53083 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   3.38E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.593E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4224
   Biowin2 (Non-Linear Model)     :   0.2290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.2150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1894
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0120
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7961 E-12 cm3/molecule-sec
      Half-Life =     1.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  791.1
      Log Koc:  2.898 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.038E+008  hours   (1.266E+007 days)
    Half-Life from Model Lake : 3.315E+009  hours   (1.381E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       5.36e-005       29.2         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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