ChemSpider 2D Image | 3,4,5-Trichloropyridine | C5H2Cl3N

3,4,5-Trichloropyridine

  • Molecular FormulaC5H2Cl3N
  • Average mass182.435 Da
  • Monoisotopic mass180.925278 Da
  • ChemSpider ID3014435

More details:

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

3,4,5-Trichloropyridine [ACD/IUPAC Name]
3,4,5-Trichloropyridine [French] [ACD/IUPAC Name]
3,4,5-Trichlorpyridin [German] [ACD/IUPAC Name]
33216-52-3 [RN]
Pyridine, 3,4,5-trichloro- [ACD/Index Name]
"3,4,5-TRICHLOROPYRIDINE"|"3,4,5-TRICHLOROPYRIDINE"
[33216-52-3] [RN]
3,4,5-TRICHLORO PYRIDINE
3,4,5-Trichloropyridine (en)
3,4,5-trichloropyridine, ???
More...

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

MFCD00051685 [DBID]
467936_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00403158 [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: 209.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 100.2±11.5 °C
Index of Refraction: 1.573
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.68
ACD/KOC (pH 5.5): 1030.58
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.68
ACD/KOC (pH 7.4): 1030.58
Polar Surface Area: 13 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 118.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Modified Grain method)
    Subcooled liquid VP: 0.146 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):  245.9
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4795.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0411
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9620  (months      )
   Biowin4 (Primary Survey Model) :   3.0698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1708
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0795
 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):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 6.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  9.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0535 E-12 cm3/molecule-sec
      Half-Life =   200.079 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.1
      Log Koc:  2.165 

 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 = 1.408 (BCF = 25.6)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      215.1  hours   (8.963 days)
    Half-Life from Model Lake :       2460  hours   (102.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.88  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            4.8e+003     1000       
   Water     17.7            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  0.247           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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