ChemSpider 2D Image | 6-Chloro-N-(cyclohexylmethyl)-3-pyridazinamine | C11H16ClN3

6-Chloro-N-(cyclohexylmethyl)-3-pyridazinamine

  • Molecular FormulaC11H16ClN3
  • Average mass225.718 Da
  • Monoisotopic mass225.103271 Da
  • ChemSpider ID2478242

More details:

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

3-Pyridazinamine, 6-chloro-N-(cyclohexylmethyl)- [ACD/Index Name]
6-Chlor-N-(cyclohexylmethyl)-3-pyridazinamin [German] [ACD/IUPAC Name]
6-Chloro-N-(cyclohexylmethyl)-3-pyridazinamine [ACD/IUPAC Name]
6-Chloro-N-(cyclohexylméthyl)-3-pyridazinamine [French] [ACD/IUPAC Name]
6-chloro-N-(cyclohexylmethyl)pyridazin-3-amine
845736-79-0 [RN]
MFCD05712067

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

BAS 07087068 [DBID]
ChemDiv2_003155 [DBID]
ZINC01325960 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.6±23.2 °C
    Index of Refraction: 1.574
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 192.51
    ACD/KOC (pH 5.5): 1475.31
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.13
    ACD/KOC (pH 7.4): 1571.99
    Polar Surface Area: 38 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 189.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-006  (Modified Grain method)
    Subcooled liquid VP: 6.66E-005 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):  17.12
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1995.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2239
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0660
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5695
 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):  0.00888 Pa (6.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.000162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8285 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  459
      Log Koc:  2.662 

 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 = 2.251 (BCF = 178.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3506  hours   (146.1 days)
    Half-Life from Model Lake : 3.837E+004  hours   (1599 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           11.2         1000       
   Water     16.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.56            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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