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ChemSpider 2D Image | 3,6-Dichloropyridazine | C4H2Cl2N2

3,6-Dichloropyridazine

  • Molecular FormulaC4H2Cl2N2
  • Average mass148.978 Da
  • Monoisotopic mass147.959503 Da
  • ChemSpider ID60662

More details:






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

3,6-Dichloropyridazine [ACD/IUPAC Name]
3,6-Dichloropyridazine [French] [ACD/IUPAC Name]
3,6-Dichlorpyridazin [German] [ACD/IUPAC Name]
Pyridazine, 3,6-dichloro- [ACD/Index Name]
[141-30-0]
141-30-0 [RN]
'141-30-0
2,6-Dichloropyridazine
205-478-6 [EINECS]
3,6- DICHLORO PYRIDAZINE
More...

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

D73200_ALDRICH [DBID]
NSC 54498 [DBID]
NSC54498 [DBID]
ZINC01685243 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 277.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 147.9±7.4 °C
Index of Refraction: 1.559
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 68.02
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 68.02
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 99.8±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) =  1.23
    Log Kow (Exper. database match) =  0.70
       Exper. Ref:  LI,L ET AL. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00818  (Modified Grain method)
    MP  (exp database):  66-69 deg C
    Subcooled liquid VP: 0.0198 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):  1.935e+004
       log Kow used: 0.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3407.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.287E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (exp database)
  Log Kaw used:  -0.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3118
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  2.64 Pa (0.0198 mm Hg)
  Log Koa (Koawin est  ): 1.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  4.8E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-005 
       Mackay model           :  9.09E-005 
       Octanol/air (Koa) model:  3.84E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0472 E-12 cm3/molecule-sec
      Half-Life =   226.419 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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: 0.70 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00627 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.359  hours
    Half-Life from Model Lake :      117.2  hours   (4.882 days)

 Removal In Wastewater Treatment:
    Total removal:              71.34  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.70  percent
    Total to Air:               70.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.4            5.43e+003    1000       
   Water     47.4            900          1000       
   Soil      3.02            1.8e+003     1000       
   Sediment  0.0956          8.1e+003     0          
     Persistence Time: 171 hr




                    

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