ChemSpider 2D Image | Premazepam | C15H15N3O

Premazepam

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID65088

More details:

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

3,7-Dihydro-6,7-dimethyl-5-phenylpyrrolo[3,4-e]-1,4-diazepin-2(1H)-one
57435-86-6 [RN]
6,7-Dimethyl-5-phenyl-3,7-dihydropyrrolo[3,4-e][1,4]diazepin-2(1H)-on [German] [ACD/IUPAC Name]
6,7-Dimethyl-5-phenyl-3,7-dihydropyrrolo[3,4-e][1,4]diazepin-2(1H)-one [ACD/IUPAC Name]
6,7-Diméthyl-5-phényl-3,7-dihydropyrrolo[3,4-e][1,4]diazépin-2(1H)-one [French] [ACD/IUPAC Name]
Premazepam [Wiki]
Premazepamum [Latin]
Pyrrolo[3,4-e]-1,4-diazepin-2(1H)-one, 3,7-dihydro-6,7-dimethyl-5-phenyl- [ACD/Index Name]
(Z)-6,7-dimethyl-5-phenylpyrrolo[3,4-e][1,4]diazepin-2(1H,3H,7H)-one
3,7-Dihydro-6,7-dimethyl-5-phenylpyrrolo(3,4-e)(1,4)diazepin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5039 [DBID]
OI7443PDLB [DBID]
AIDS128607 [DBID]
AIDS-128607 [DBID]
BRN 0617435 [DBID]
DL-181 [DBID]
MDL 181 [DBID]
MDL-181 [DBID]
NSC 290940 [DBID]
NSC290940 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 451.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.1±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.90
ACD/KOC (pH 5.5): 250.82
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.19
ACD/KOC (pH 7.4): 255.37
Polar Surface Area: 46 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 204.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-009  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  294.7
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0199
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6575
 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):  6.35E-005 Pa (4.76E-007 mm Hg)
  Log Koa (Koawin est  ): 11.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0473 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9725 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8096
      Log Koc:  3.908 

 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 = 1.001 (BCF = 10.01)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.798E+007  hours   (4.083E+006 days)
    Half-Life from Model Lake : 1.069E+009  hours   (4.454E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000285        1.28         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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