ChemSpider 2D Image | 2-[(E)-{[(4-Chlorobenzyl)oxy]imino}methyl]-6-hydroxybenzoic acid | C15H12ClNO4

2-[(E)-{[(4-Chlorobenzyl)oxy]imino}methyl]-6-hydroxybenzoic acid

  • Molecular FormulaC15H12ClNO4
  • Average mass305.713 Da
  • Monoisotopic mass305.045471 Da
  • ChemSpider ID7852048
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(E)-{[(4-Chlorbenzyl)oxy]imino}methyl]-6-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-[(E)-{[(4-Chlorobenzyl)oxy]imino}methyl]-6-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-[(E)-{[(4-chlorobenzyl)oxy]imino}méthyl]-6-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(E)-[[(4-chlorophenyl)methoxy]imino]methyl]-6-hydroxy- [ACD/Index Name]
2-((((4-Chlorophenyl)methoxy)imino)methyl)-6-hydroxy-benzoic acid
2-[[[(4-CHLOROPHENYL)METHOXY]IMINO]METHYL]-6-HYDROXYBENZOIC ACID
51572-66-8 [RN]
51609-37-1 [RN]
6-Hydroxyphthalaldehydic acid O-(p-chlorobenzyl)oxime
Benzoic acid, 2-((((4-chlorophenyl)methoxy)imino)methyl)-6-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2879172 [DBID]
En-3638 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 254.3±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 8.50
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 6.42
Polar Surface Area: 79 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 229.4±7.0 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):  458.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.76E-008 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):  12.78
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39933 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.559E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.4957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2421
   Biowin6 (MITI Non-Linear Model):   0.0687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1378
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7158 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.696E+004
      Log Koc:  4.229 

 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:  1.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.687E+007  hours   (2.37E+006 days)
    Half-Life from Model Lake : 6.204E+008  hours   (2.585E+007 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       0.00316         7.61         1000       
   Water     10.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.46            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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