ChemSpider 2D Image | ZM 253270 | C22H26ClN7O3

ZM 253270

  • Molecular FormulaC22H26ClN7O3
  • Average mass471.940 Da
  • Monoisotopic mass471.178558 Da
  • ChemSpider ID8023318

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Propanedione, 1-[4-[4-[(4-chlorophenyl)amino]-6,7-dihydro-6-(1-methylethyl)-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]-1-piperazinyl]-, 2-oxime, (2E)- [ACD/Index Name]
4-[(4-Chlorophenyl)amino]-2-{4-[(2E)-2-(hydroxyimino)propanoyl]-1-piperazinyl}-6-isopropyl-5,6-dihydro-7H-pyrrolo[3,4-d]pyrimidin-7-one [ACD/IUPAC Name]
4-[(4-Chlorophényl)amino]-2-{4-[(2E)-2-(hydroxyimino)propanoyl]-1-pipérazinyl}-6-isopropyl-5,6-dihydro-7H-pyrrolo[3,4-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
4-[(4-Chlorphenyl)amino]-2-{4-[(2E)-2-(hydroxyimino)propanoyl]-1-piperazinyl}-6-isopropyl-5,6-dihydro-7H-pyrrolo[3,4-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
ZM 253270
169340-04-9 [RN]
4-[(4-chlorophenyl)amino]-2-[4-[(2E)-2-hydroxyiminopropanoyl]piperazin-1-yl]-6-propan-2-yl-5H-pyrrolo[4,3-e]pyrimidin-7-one
ZM253270
ZM-253270
ZM-253270|ZM253270

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

Density: 1.5±0.1 g/cm3
Boiling Point: 714.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.6±35.7 °C
Index of Refraction: 1.700
Molar Refractivity: 124.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 32.21
ACD/KOC (pH 5.5): 379.13
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.08
ACD/KOC (pH 7.4): 530.71
Polar Surface Area: 114 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 322.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-019  (Modified Grain method)
    Subcooled liquid VP: 6.77E-016 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):  0.4692
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.198E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -17.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3217
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6684
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3283
 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):  9.03E-014 Pa (6.77E-016 mm Hg)
  Log Koa (Koawin est  ): 21.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+007 
       Octanol/air (Koa) model:  1.59E+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 = 272.0581 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.307 Min
   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    :  3.269E+004
      Log Koc:  4.514 

 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 = 2.332 (BCF = 214.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.866E+016  hours   (1.611E+015 days)
    Half-Life from Model Lake : 4.217E+017  hours   (1.757E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000156        0.944        1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.52            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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