ChemSpider 2D Image | 2047072 | C6D4Cl2

2047072

  • Molecular FormulaC6D4Cl2
  • Average mass151.027 Da
  • Monoisotopic mass149.994110 Da
  • ChemSpider ID109817
  • Non-standard isotope - Non-standard isotope


More details:






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

1,4-Dichlor(2H4)benzol [German] [ACD/IUPAC Name]
1,4-Dichloro(2H4)benzene [ACD/IUPAC Name]
1,4-Dichloro(2H4)benzène [French] [ACD/IUPAC Name]
1,4-Dichloro-2,3,5,6-tetradeuterobenzene
1,4-Dichlorobenzene-d4
2047072
3855-82-1 [RN]
Benzene-1,2,4,5-d4, 3,6-dichloro- [ACD/Index Name]
MFCD00000605 [MDL number]
Tetradeutero-1,4-dichlorobenzene
More...

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

329339_ALDRICH [DBID]
442247_SUPELCO [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 174.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.549
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.58
ACD/KOC (pH 5.5): 1474.89
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.58
ACD/KOC (pH 7.4): 1474.89
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 113.3±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) =  3.28
    Log Kow (Exper. database match) =  3.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.651  (Modified Grain method)
    MP  (exp database):  52.7 deg C
    BP  (exp database):  174 deg C
    VP  (exp database):  1.74E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 3.27 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):  90.24
       log Kow used: 3.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  81.3 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.13 mg/L
    Wat Sol (Exper. database match) =  81.30
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-003  atm-m3/mole
   Group Method:   3.88E-003  atm-m3/mole
   Exper Database: 2.41E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (exp database)
  Log Kaw used:  -1.006  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.446
      Log Koa (experimental database):  4.460

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3127
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3200
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3502
 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):  436 Pa (3.27 mm Hg)
  Log Koa (Exp database): 4.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-009 
       Octanol/air (Koa) model:  7.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-007 
       Mackay model           :  5.5E-007 
       Octanol/air (Koa) model:  5.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4005 E-12 cm3/molecule-sec
      Half-Life =    26.708 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.949 (BCF = 88.88)
       log Kow used: 3.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00241 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.532  hours
    Half-Life from Model Lake :      118.4  hours   (4.932 days)

 Removal In Wastewater Treatment:
    Total removal:              53.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     8.95  percent
    Total to Air:               44.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            802          1000       
   Water     14.1            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 596 hr




                    

Click to predict properties on the Chemicalize site






Advertisement