ChemSpider 2D Image | 1-ETHYL-5-(4-HYDROXYPHENYL)-3-METHYL-6,7-DIHYDROPYRAZOLO(4,3-E)(1,4)DIAZEPIN-8(1H)-ONE | C15H16N4O2

1-ETHYL-5-(4-HYDROXYPHENYL)-3-METHYL-6,7-DIHYDROPYRAZOLO(4,3-E)(1,4)DIAZEPIN-8(1H)-ONE

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID11309156

More details:

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

1-ETHYL-5-(4-HYDROXYPHENYL)-3-METHYL-6,7-DIHYDROPYRAZOLO(4,3-E)(1,4)DIAZEPIN-8(1H)-ONE
1-Ethyl-5-(4-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-on [German] [ACD/IUPAC Name]
1-Ethyl-5-(4-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one [ACD/IUPAC Name]
1-Éthyl-5-(4-hydroxyphényl)-3-méthyl-6,7-dihydropyrazolo[4,3-e][1,4]diazépin-8(1H)-one [French] [ACD/IUPAC Name]
349495-42-7 [RN]
Pyrazolo[4,3-e][1,4]diazepin-8(1H)-one, 1-ethyl-6,7-dihydro-5-(4-hydroxyphenyl)-3-methyl- [ACD/Index Name]
PharmaGSID_47263

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

C4CK31050L [DBID]
UNII:C4CK31050L [DBID]
UNII-C4CK31050L [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 312.3±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 78.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 83.97
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 76.69
Polar Surface Area: 80 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 206.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-009 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):  242.7
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.609E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9928
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5782
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  4.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5690 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5044
      Log Koc:  3.703 

 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 = 1.441 (BCF = 27.62)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+013  hours   (4.712E+011 days)
    Half-Life from Model Lake : 1.234E+014  hours   (5.14E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.82e-007       2.93         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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