ChemSpider 2D Image | CE-224535 | C22H29ClN4O6

CE-224535

  • Molecular FormulaC22H29ClN4O6
  • Average mass480.942 Da
  • Monoisotopic mass480.177551 Da
  • ChemSpider ID9722278
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Chlor-N-[(1-hydroxycycloheptyl)methyl]-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl}benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(1-hydroxycycloheptyl)methyl]-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl}benzamide [ACD/IUPAC Name]
2-Chloro-N-[(1-hydroxycycloheptyl)méthyl]-5-{4-[(2R)-2-hydroxy-3-méthoxypropyl]-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl}benzamide [French] [ACD/IUPAC Name]
724424-43-5 [RN]
Benzamide, 2-chloro-5-[4,5-dihydro-4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2(3H)-yl]-N-[(1-hydroxycycloheptyl)methyl]- [ACD/Index Name]
CE-224535
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2R)-2-hydroxy-3-methoxy-propyl]-3,5-diketo-1,2,4-triazin-2-yl]benzamide
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2R)-2-hydroxy-3-methoxy-propyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CE-224,535
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T8B02RAU3C [DBID]
UNII:T8B02RAU3C [DBID]
UNII-T8B02RAU3C [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 120.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -0.58
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.67
    ACD/KOC (pH 5.5): 50.30
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.67
    ACD/KOC (pH 7.4): 50.30
    Polar Surface Area: 132 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 338.6±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) =  1.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  738.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  323.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.66E-022  (Modified Grain method)
        Subcooled liquid VP: 8.67E-019 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):  65
           log Kow used: 1.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2999.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.28E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.563E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.36  (KowWin est)
      Log Kaw used:  -19.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.641
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1737
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8147  (months      )
       Biowin4 (Primary Survey Model) :   3.1602  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1022
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7272
     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):  1.16E-016 Pa (8.67E-019 mm Hg)
      Log Koa (Koawin est  ): 20.641
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.6E+010 
           Octanol/air (Koa) model:  1.07E+008 
       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 =  61.5182 E-12 cm3/molecule-sec
          Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.086 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    :  10
          Log Koc:  1.000 
    
     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 = -0.301 (BCF = 0.5004)
           log Kow used: 1.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.003E+018  hours   (4.18E+016 days)
        Half-Life from Model Lake : 1.094E+019  hours   (4.56E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       0.0281          4.17         1000       
       Water     38.4            1.44e+003    1000       
       Soil      61.5            2.88e+003    1000       
       Sediment  0.0919          1.3e+004     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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