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Search term: MDNWOSOZYLHTCG-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Dichlorophen | C13H10Cl2O2

Dichlorophen

  • Molecular FormulaC13H10Cl2O2
  • Average mass269.123 Da
  • Monoisotopic mass268.005798 Da
  • ChemSpider ID2929

More details:



Featured data source



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

2,2′-Methylenbis(4-chlorphenol) [German]
2,2'-Dihydroxy-5,5'-dichlorodiphenylmethane
2,2'-methanediylbis(4-chlorophenol)
2,2'-Methylenbis(4-chlorphenol) [German] [ACD/IUPAC Name]
2,2'-Methylenebis(4-chlorophenol) [ACD/IUPAC Name]
2,2'-Méthylènebis(4-chlorophénol) [French] [ACD/IUPAC Name]
2,2'-Methylenebis[4-chlorophenol]
2,2'-Metileno-bis(4-clorofenol) [Spanish]
4-06-00-06658 [Beilstein]
4-06-00-06658 (Beilstein Handbook Reference) [Beilstein]
More...

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

133221_ALDRICH [DBID]
35992_RIEDEL [DBID]
373982_ALDRICH [DBID]
AI3-02370 [DBID]
AIDS017785 [DBID]
AIDS-017785 [DBID]
BRN 1884514 [DBID]
C14292 [DBID]
Caswell No. 563 [DBID]
CCRIS 6060 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 418.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 207.0±27.3 °C
Index of Refraction: 1.650
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1713.49
ACD/KOC (pH 5.5): 7184.29
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1684.09
ACD/KOC (pH 7.4): 7061.00
Polar Surface Area: 40 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 189.6±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) =  4.34
    Log Kow (Exper. database match) =  4.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    MP  (exp database):  177.5 deg C
    VP  (exp database):  9.75E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 3.14E-009 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.17
       log Kow used: 4.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.305 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-012  atm-m3/mole
   Group Method:   1.04E-012  atm-m3/mole
   Exper Database: 1.15E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.015E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (exp database)
  Log Kaw used:  -10.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5409
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2291  (months      )
   Biowin4 (Primary Survey Model) :   3.1396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0459
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5014
 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):  4.19E-007 Pa (3.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17 
       Octanol/air (Koa) model:  95.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9239 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.097E+004
      Log Koc:  4.908 

 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 = 2.180 (BCF = 151.4)
       log Kow used: 4.26 (expkow database)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.352E+008  hours   (3.48E+007 days)
    Half-Life from Model Lake : 9.111E+009  hours   (3.796E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.57e-005       10.3         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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