ChemSpider 2D Image | Zometapine | C14H15ClN4

Zometapine

  • Molecular FormulaC14H15ClN4
  • Average mass274.749 Da
  • Monoisotopic mass274.098511 Da
  • ChemSpider ID4514671

More details:






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

4-(3-Chlorophenyl)-1,3-dimethyl-1,2,6,7-tetrahydropyrazolo[3,4-e][1,4]diazepine [ACD/IUPAC Name]
4-(3-Chlorophényl)-1,3-diméthyl-1,2,6,7-tétrahydropyrazolo[3,4-e][1,4]diazépine [French] [ACD/IUPAC Name]
4-(3-Chlorphenyl)-1,3-dimethyl-1,2,6,7-tetrahydropyrazolo[3,4-e][1,4]diazepin [German] [ACD/IUPAC Name]
CI-781
Pyrazolo[3,4-e][1,4]diazepine, 4-(3-chlorophenyl)-1,2,6,7-tetrahydro-1,3-dimethyl- [ACD/Index Name]
Zometapine [USAN] [Wiki]
4-(m-Chlorophenyl)-1,6,7,8-tetrahydro-1,3-dimethylpyrazolo(3,4-e)(1,4)diazepine
Pyrazolo(3,4-e)(1,4)diazepine, 4-(3-chlorophenyl)-1,6,7,8-tetrahydro-1,3-dimethyl-

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

CI 781 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.4±30.7 °C
Index of Refraction: 1.672
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 205.0±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  2.543
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.687E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4343
   Biowin2 (Non-Linear Model)     :   0.0517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3471
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.7203 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+005
      Log Koc:  5.124 

 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 = 2.753 (BCF = 565.9)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.482E+007  hours   (1.034E+006 days)
    Half-Life from Model Lake : 2.708E+008  hours   (1.128E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000293        1.75         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.22            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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