Diclazepam C16H12Cl2N2O structure – Flashcards

Flashcard maker : Stephen Sanchez

Molecular Formula C16H12Cl2N2O
Average mass 319.185 Da
Density 1.4±0.1 g/cm3
Boiling Point 524.6±50.0 °C at 760 mmHg
Flash Point 271.1±30.1 °C
Molar Refractivity 85.5±0.5 cm3
Polarizability 33.9±0.5 10-24cm3
Surface Tension 47.5±7.0 dyne/cm
Molar Volume 235.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      CHCl3 59 mg/ml MedChem Express http://www.medchemexpress.com/PD158780.html, HY-18631
      DMSO 2 mg/mL (5 mM); Water 10 mg/mL (28 mM) MedChem Express HY-18631
  • Miscellaneous
    • Bio Activity:

      Diclazepam(Ro5-3448; Chlorodiazepam) is an analogue of diazepam; are similar to diazepam, possessing anxiolytic, anticonvulsant, hypnotic, sedative, skeletal muscle relaxant, and amnestic properties. MedChem Express http://www.medchemexpress.com/PD158780.html, HY-18631
      Others MedChem Express HY-18631

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.28
ACD/KOC (pH 5.5): 1393.45
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.32
ACD/KOC (pH 7.4): 1393.69
Polar Surface Area: 33 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 235.2±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) = 2.79
 Log Kow (Exper. database match) = 3.12
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 453.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 190.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.59E-009 (Modified Grain method)
 Subcooled liquid VP: 4.14E-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): 20.5
 log Kow used: 3.12 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.55311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.70E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.555E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.12 (exp database)
 Log Kaw used: -6.957 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.077
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4409
 Biowin2 (Non-Linear Model) : 0.0540
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0264 (months )
 Biowin4 (Primary Survey Model) : 3.2620 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0208
 Biowin6 (MITI Non-Linear Model): 0.0058
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4039
 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): 5.52E-005 Pa (4.14E-007 mm Hg)
 Log Koa (Koawin est ): 10.077
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0543 
 Octanol/air (Koa) model: 0.00293 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.663 
 Mackay model : 0.813 
 Octanol/air (Koa) model: 0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.2527 E-12 cm3/molecule-sec
 Half-Life = 1.475 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.697 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.855E+004
 Log Koc: 4.268 

 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 = 1.702 (BCF = 50.4)
 log Kow used: 3.12 (expkow database)

 Volatilization from Water:
 Henry LC: 2.7E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.874E+005 hours (1.614E+004 days)
 Half-Life from Model Lake : 4.226E+006 hours (1.761E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 6.85 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.72 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 0.0433 35.4 1000 
 Water 10.5 1.44e+003 1000 
 Soil 89.1 2.88e+003 1000 
 Sediment 0.351 1.3e+004 0 
 Persistence Time: 2.61e+003 hr




 

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