ChemSpider 2D Image | CHEMBRDG-BB 7119439 | C9H8Cl2O3

CHEMBRDG-BB 7119439

  • Molecular FormulaC9H8Cl2O3
  • Average mass235.064 Da
  • Monoisotopic mass233.985046 Da
  • ChemSpider ID217436

More details:

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

[4-Chlor-2-(chlormethyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
[4-Chloro-2-(chloromethyl)phenoxy]acetic acid [ACD/IUPAC Name]
2-[4-chloro-2-(chloromethyl)phenoxy]acetic acid
4286-99-1 [RN]
4-CHLORO-2-(CHLOROMETHYL)PHENOXYACETIC ACID
Acetic acid, 2-[4-chloro-2-(chloromethyl)phenoxy]- [ACD/Index Name]
Acide [4-chloro-2-(chlorométhyl)phénoxy]acétique [French] [ACD/IUPAC Name]
CHEMBRDG-BB 7119439
(4-Chloro-2-chloromethyl-phenoxy)-acetic acid
2-(4-Chloro-2-(chloromethyl)phenoxy)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2545/0108323 [DBID]
EU-0019323 [DBID]
NSC65087 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 367.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 176.3±25.1 °C
Index of Refraction: 1.569
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 164.2±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  303.3
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-009  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -6.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.2131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.1196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5163
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 9.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2242 E-12 cm3/molecule-sec
      Half-Life =     1.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.83
      Log Koc:  1.755 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+005  hours   (7744 days)
    Half-Life from Model Lake : 2.028E+006  hours   (8.448E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0367          27.8         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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