ChemSpider 2D Image | revizinone | C26H29N5O3

revizinone

  • Molecular FormulaC26H29N5O3
  • Average mass459.540 Da
  • Monoisotopic mass459.227051 Da
  • ChemSpider ID7845509

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-Cyclohexyl-N-methyl-2-(((a-(1,2,3,5-tetrahydro-2-oxoimidazo[2,1-b]quinazolin-7-yl)benzylidene)amino)oxy)acetamide
133718-29-3 [RN]
Acetamide, N-cyclohexyl-N-methyl-2-[[[(1E)-phenyl(2,3,5,10-tetrahydro-2-oxoimidazo[2,1-b]quinazolin-7-yl)methylene]amino]oxy]- [ACD/Index Name]
N-Cyclohexyl-N-methyl-2-({(E)-[(2-oxo-2,3,5,10-tetrahydroimidazo[2,1-b]chinazolin-7-yl)(phenyl)methylen]amino}oxy)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-2-({(E)-[(2-oxo-2,3,5,10-tetrahydroimidazo[2,1-b]quinazolin-7-yl)(phenyl)methylene]amino}oxy)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-N-méthyl-2-({(E)-[(2-oxo-2,3,5,10-tétrahydroimidazo[2,1-b]quinazolin-7-yl)(phényl)méthylène]amino}oxy)acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-2-({[(E)-(2-oxo-2,3,5,10-tetrahydroimidazo[2,1-b]quinazolin-7-yl)(phenyl)methylene]amino}oxy)acetamide
revizinona [Spanish] [INN]
revizinone [INN]
révizinone [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6208ZO6MLG [DBID]
6945 [DBID]
R 80122 [DBID]
UNII:6208ZO6MLG [DBID]
UNII-6208ZO6MLG [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 627.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.4±34.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 129.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.67
    ACD/KOC (pH 5.5): 1445.96
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.18
    ACD/KOC (pH 7.4): 1449.99
    Polar Surface Area: 87 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 344.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-017  (Modified Grain method)
    Subcooled liquid VP: 8.32E-014 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):  109.9
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -14.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.7258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1514  (months      )
   Biowin4 (Primary Survey Model) :   3.3950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2684
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0656
 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):  1.11E-011 Pa (8.32E-014 mm Hg)
  Log Koa (Koawin est  ): 15.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+005 
       Octanol/air (Koa) model:  774 
   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 = 305.8939 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.176 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   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    :  6.982E+006
      Log Koc:  6.844 

 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 = 0.266 (BCF = 1.847)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.901E+012  hours   (3.709E+011 days)
    Half-Life from Model Lake : 9.711E+013  hours   (4.046E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0199          0.792        1000       
   Water     42.4            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 1.06e+003 hr

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