ChemSpider 2D Image | clonazoline | C14H13ClN2

clonazoline

  • Molecular FormulaC14H13ClN2
  • Average mass244.719 Da
  • Monoisotopic mass244.076721 Da
  • ChemSpider ID168921

More details:

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

17692-28-3 [RN]
1H-Imidazole, 2-[(4-chloro-1-naphthalenyl)methyl]-4,5-dihydro- [ACD/Index Name]
2-[(4-Chlor-1-naphthyl)methyl]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[(4-Chloro-1-naphthyl)methyl]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[(4-Chloro-1-naphtyl)méthyl]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole
2-[4-chloro-1-naphthylmethyl]-2-imidazoline
clonazolina [Spanish] [INN]
clonazoline [INN]
clonazoline [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2341 [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: 466.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 235.8±24.0 °C
Index of Refraction: 1.655
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 16.89
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 18.67
Polar Surface Area: 24 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 191.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 5.55E-007 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):  7.06
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.705E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5033
   Biowin2 (Non-Linear Model)     :   0.1296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5006
 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):  7.4E-005 Pa (5.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.0231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.594 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  0.649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7542 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.477E+004
      Log Koc:  4.811 

 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 = 2.505 (BCF = 319.6)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+005  hours   (1.018E+004 days)
    Half-Life from Model Lake : 2.665E+006  hours   (1.11E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0448          2.89         1000       
   Water     12.9            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  4.43            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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