ChemSpider 2D Image | Chlorobenzene-d5 | C6D5Cl

Chlorobenzene-d5

  • Molecular FormulaC6D5Cl
  • Average mass117.588 Da
  • Monoisotopic mass117.039360 Da
  • ChemSpider ID500758
  • Non-standard isotope - Non-standard isotope


More details:






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

3114-55-4 [RN]
Benzene-1,2,3,4,5-d5, 6-chloro- [ACD/Index Name]
Chlor(2H5)benzol [German] [ACD/IUPAC Name]
Chloro(2H5)benzene [ACD/IUPAC Name]
Chloro(2H5)benzène [French] [ACD/IUPAC Name]
Chlorobenzene-d5
MFCD00000531 [MDL number]
Pentadeuterochlorobenzene
1-CHLORO(²H?)BENZENE
1-chloro-2,3,4,5,6-pentadeuteriobenzene
More...

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

176605_ALDRICH [DBID]
442517_SUPELCO [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 131.7±0.0 °C at 760 mmHg
Vapour Pressure: 11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±0.0 kJ/mol
Flash Point: 23.9±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.39
ACD/KOC (pH 5.5): 647.53
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.39
ACD/KOC (pH 7.4): 647.53
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 101.4±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) =  2.64
    Log Kow (Exper. database match) =  2.84
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45.2 deg C
    BP  (exp database):  131.7 deg C
    VP  (exp database):  1.20E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  400.5
       log Kow used: 2.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  498 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.21 mg/L
    Wat Sol (Exper. database match) =  498.00
       Exper. Ref:  HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-003  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
   Exper Database: 3.11E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (exp database)
  Log Kaw used:  -0.896  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.736
      Log Koa (experimental database):  3.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6396
   Biowin2 (Non-Linear Model)     :   0.7674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4245
   Biowin6 (MITI Non-Linear Model):   0.4153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1748
 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):  1.6E+003 Pa (12 mm Hg)
  Log Koa (Exp database): 3.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-009 
       Octanol/air (Koa) model:  5.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-008 
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  4.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3716 E-12 cm3/molecule-sec
      Half-Life =     7.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00311 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.282  hours
    Half-Life from Model Lake :      102.9  hours   (4.29 days)

 Removal In Wastewater Treatment:
    Total removal:              56.63  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.00  percent
    Total to Air:               53.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.6            333          1000       
   Water     26.6            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.332           3.24e+003    0          
     Persistence Time: 243 hr




                    

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