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Search term: ClC=1N=NC=CC1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 3-Chloropyridazine | C4H3ClN2

3-Chloropyridazine

  • Molecular FormulaC4H3ClN2
  • Average mass114.533 Da
  • Monoisotopic mass113.998474 Da
  • ChemSpider ID9449989

More details:

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

1120-95-2 [RN]
3-Chloropyridazine [ACD/IUPAC Name]
3-Chloropyridazine [French] [ACD/IUPAC Name]
3-Chlorpyridazin [German] [ACD/IUPAC Name]
MFCD06801356 [MDL number]
Pyridazine, 3-chloro- [ACD/Index Name]
"PYRIDAZINE, 3-CHLORO-"
"PYRIDAZINE, 3-CHLORO-"|3-CHLOROPYRIDAZINE
[1120-95-2] [RN]
3-Chloro-1,2-diazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 241.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.9±3.0 kJ/mol
    Flash Point: 123.3±5.4 °C
    Index of Refraction: 1.535
    Molar Refractivity: 27.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.89
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.89
    Polar Surface Area: 26 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 87.8±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) =  0.58
    Log Kow (Exper. database match) =  0.10
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0735  (Modified Grain method)
    Subcooled liquid VP: 0.0864 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):  8.624e+004
       log Kow used: 0.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (exp database)
  Log Kaw used:  -2.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5106
   Biowin2 (Non-Linear Model)     :   0.3468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.3453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  11.5 Pa (0.0864 mm Hg)
  Log Koa (Koawin est  ): 2.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-007 
       Octanol/air (Koa) model:  5.64E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.41E-006 
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  4.51E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1618 E-12 cm3/molecule-sec
      Half-Life =    66.108 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.05
      Log Koc:  1.463 

 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: 0.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.768  hours
    Half-Life from Model Lake :      152.7  hours   (6.361 days)

 Removal In Wastewater Treatment:
    Total removal:               8.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.8            1.59e+003    1000       
   Water     49              900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  0.0952          8.1e+003     0          
     Persistence Time: 339 hr

    Click to predict properties on the Chemicalize site


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