ChemSpider 2D Image | 11-Cyclopropyl-4-(hydroxymethyl)-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one | C15H14N4O2

11-Cyclopropyl-4-(hydroxymethyl)-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

  • Molecular FormulaC15H14N4O2
  • Average mass282.297 Da
  • Monoisotopic mass282.111664 Da
  • ChemSpider ID399285

More details:

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

11-Cyclopropyl-4-(hydroxymethyl)-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-on [German] [ACD/IUPAC Name]
11-Cyclopropyl-4-(hydroxymethyl)-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one [ACD/IUPAC Name]
11-Cyclopropyl-4-(hydroxyméthyl)-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazépin-6-one [French] [ACD/IUPAC Name]
133627-24-4 [RN]
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-(hydroxymethyl)- [ACD/Index Name]
11-cyclopropyl-4-(hydroxymethyl)-5H-dipyrido[2,3-e:2',3'-f][1,4]diazepin-6-one
11-cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6h-dipyrido[3,2-b:2,3-e][1,4]diazepin-6-one
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5-Cyclopropyl-9-hydroxymethyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003201 [DBID]
AIDS-003201 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 482.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 245.6±28.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.26
    ACD/KOC (pH 5.5): 62.15
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 63.10
    Polar Surface Area: 78 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 78.6±3.0 dyne/cm
    Molar Volume: 194.6±3.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 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):  10.18
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47955 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -19.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4676
   Biowin2 (Non-Linear Model)     :   0.0636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9979  (months      )
   Biowin4 (Primary Survey Model) :   3.4498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0455
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0768
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 21.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  1.36E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5120 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.92
      Log Koc:  1.778 

 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 = 0.520 (BCF = 3.31)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.267E+017  hours   (3.444E+016 days)
    Half-Life from Model Lake : 9.018E+018  hours   (3.758E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       8.39e-011       3.92         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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