ChemSpider 2D Image | 3,4-DA | C8H6Cl2O3

3,4-DA

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID11011

More details:

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

(3,4-Dichlorophenoxy)acetic acid [ACD/IUPAC Name]
(3,4-Dichlorphenoxy)essigsäure [German] [ACD/IUPAC Name]
2-(3,4-dichlorophenoxy)acetic acid
209-612-4 [EINECS]
3,4-DA
3,4-Dichlorophenoxyacetic acid
588-22-7 [RN]
Acetic acid, 2-(3,4-dichlorophenoxy)- [ACD/Index Name]
Acide (3,4-dichlorophénoxy)acétique [French] [ACD/IUPAC Name]
AG6830000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:393747 [DBID]
MFCD00004303 [DBID]
120189_ALDRICH [DBID]
36879_RIEDEL [DBID]
BRN 1969638 [DBID]
NSC 39017 [DBID]
NSC 525057 [DBID]
NSC39017 [DBID]
NSC525057 [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: 351.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 166.3±23.7 °C
Index of Refraction: 1.573
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 148.5±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) =  2.62
    Log Kow (Exper. database match) =  2.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    MP  (exp database):  139 deg C
    Subcooled liquid VP: 0.000409 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):  336.2
       log Kow used: 2.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  457 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  679.77 mg/L
    Wat Sol (Exper. database match) =  457.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-009  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (exp database)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4821
   Biowin2 (Non-Linear Model)     :   0.2193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5174
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1360
 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):  0.0545 Pa (0.000409 mm Hg)
  Log Koa (Koawin est  ): 9.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  0.000421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.0326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2098 E-12 cm3/molecule-sec
      Half-Life =     1.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.41
      Log Koc:  1.469 

 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: 2.81 (expkow database)

 Volatilization from Water:
    Henry LC:  9.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.451E+004  hours   (3938 days)
    Half-Life from Model Lake : 1.031E+006  hours   (4.297E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0667          27.9         1000       
   Water     14.2            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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