ChemSpider 2D Image | CEP-11981 | C28H27N7O

CEP-11981

  • Molecular FormulaC28H27N7O
  • Average mass477.560 Da
  • Monoisotopic mass477.227722 Da
  • ChemSpider ID9926625

More details:






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

11-Isobutyl-2-methyl-8-(2-pyrimidinylamino)-2,5,6,11,12,13-hexahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-on [German] [ACD/IUPAC Name]
11-Isobutyl-2-methyl-8-(2-pyrimidinylamino)-2,5,6,11,12,13-hexahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one [ACD/IUPAC Name]
11-Isobutyl-2-méthyl-8-(2-pyrimidinylamino)-2,5,6,11,12,13-hexahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one [French] [ACD/IUPAC Name]
4H-Indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one, 2,5,6,11,12,13-hexahydro-2-methyl-11-(2-methylpropyl)-8-(2-pyrimidinylamino)- [ACD/Index Name]
856691-93-5 [RN]
CEP-11981
J8AY0Z4CBP
CEP 11981
CEP 11981|CEP11981|compound 11b [PMID 22148921]
CEP11981
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 137.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 672.78
ACD/KOC (pH 5.5): 3676.62
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 674.65
ACD/KOC (pH 7.4): 3686.83
Polar Surface Area: 90 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 323.0±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-018  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.0008716
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -16.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6059
   Biowin2 (Non-Linear Model)     :   0.1377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8049  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8493
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3071
 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):  1.72E-012 Pa (1.29E-014 mm Hg)
  Log Koa (Koawin est  ): 22.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+006 
       Octanol/air (Koa) model:  1.15E+010 
   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 = 307.7357 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.025 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    :  7.807E+005
      Log Koc:  5.892 

 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 = 3.761 (BCF = 5772)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.974E+015  hours   (1.656E+014 days)
    Half-Life from Model Lake : 4.335E+016  hours   (1.806E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000164        0.834        1000       
   Water     2.99            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 4.82e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement