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ChemSpider 2D Image | 2-(Adamantan-1-yl)-4,5-dichloro-3(2H)-pyridazinone | C14H16Cl2N2O

2-(Adamantan-1-yl)-4,5-dichloro-3(2H)-pyridazinone

  • Molecular FormulaC14H16Cl2N2O
  • Average mass299.196 Da
  • Monoisotopic mass298.063965 Da
  • ChemSpider ID508317

More details:

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

2-(Adamantan-1-yl)-4,5-dichlor-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-4,5-dichloro-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(Adamantan-1-yl)-4,5-dichloro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-4,5-dichloropyridazin-3(2H)-one
3(2H)-Pyridazinone, 4,5-dichloro-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
Pyridazin-3(2H)-one, 4,5-dichloro-2-(1-adamantyl)-
2-(1-adamantyl)-4,5-dichloropyridazin-3(2H)-one
2-(1-adamantyl)-4,5-dichloropyridazin-3-one
2-Adamantan-1-yl-4,5-dichloro-2H-pyridazin-3-one
2-adamantanyl-4,5-dichloro-2-hydropyridazin-3-one
More...

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

A2493/0106036 [DBID]
ChemDiv3_008809 [DBID]
ZINC04558064 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 365.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.9±30.7 °C
Index of Refraction: 1.761
Molar Refractivity: 74.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.15
ACD/KOC (pH 5.5): 954.58
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.15
ACD/KOC (pH 7.4): 954.58
Polar Surface Area: 33 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 180.7±7.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-007  (Modified Grain method)
    Subcooled liquid VP: 9.69E-006 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):  10.47
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3763 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1984
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9795  (months      )
   Biowin4 (Primary Survey Model) :   3.0614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0599
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0897
 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):  0.00129 Pa (9.69E-006 mm Hg)
  Log Koa (Koawin est  ): 9.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.00234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0774 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9464 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.382 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3214
      Log Koc:  3.507 

 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 = 2.072 (BCF = 117.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.929E+004  hours   (4137 days)
    Half-Life from Model Lake : 1.083E+006  hours   (4.514E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0408          6.73         1000       
   Water     10.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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