ChemSpider 2D Image | CHEMBRDG-BB 6746454 | C10H9ClO4

CHEMBRDG-BB 6746454

  • Molecular FormulaC10H9ClO4
  • Average mass228.629 Da
  • Monoisotopic mass228.018936 Da
  • ChemSpider ID3097097

More details:

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

2-(2-Chlor-4-formylphenoxy)propansäure [German] [ACD/IUPAC Name]
2-(2-Chloro-4-formylphenoxy)propanoic acid [ACD/IUPAC Name]
812642-71-0 [RN]
Acide 2-(2-chloro-4-formylphénoxy)propanoïque [French] [ACD/IUPAC Name]
CHEMBRDG-BB 6746454
MFCD05625233 [MDL number]
Propanoic acid, 2-(2-chloro-4-formylphenoxy)- [ACD/Index Name]
2-(2-Chloro-4-formyl-phenoxy)-propionic acid
4-nitrobenzene-1,2-diamine
4-nitrobenzene-1,2-diamine;1,2-Diamino-4-nitrobenzene

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 394.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 192.1±23.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 165.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-006  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  1219
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4745.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -8.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9455
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8161  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0119  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8003
   Biowin6 (MITI Non-Linear Model):   0.7662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3895
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0121 Pa (9.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00891 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5083 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+007  hours   (8.975E+005 days)
    Half-Life from Model Lake :  2.35E+008  hours   (9.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000785        9            1000       
   Water     21.7            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 721 hr

    Click to predict properties on the Chemicalize site


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