Found 1 result

Search term: GLTOTRUXBZKBKI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 9-Chloro-4-{4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl}-5-methyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine | C22H21ClF2N6

9-Chloro-4-{4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl}-5-methyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine

  • Molecular FormulaC22H21ClF2N6
  • Average mass442.892 Da
  • Monoisotopic mass442.148438 Da
  • ChemSpider ID9387983

More details:

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

5H-Pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine, 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl]-5-methyl- [ACD/Index Name]
9-Chlor-4-{4-[2-(3,4-difluorphenyl)ethyl]-1-piperazinyl}-5-methyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
9-Chloro-4-{4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl}-5-methyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine [ACD/IUPAC Name]
9-Chloro-4-{4-[2-(3,4-difluorophényl)éthyl]-1-pipérazinyl}-5-méthyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
9-chloro-4-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}-5-methyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine
9-Chloro-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-piperazin-1-yl}-5-methyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine
CHEMBL27415

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

Density: 1.5±0.1 g/cm3
Boiling Point: 563.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 13.56
ACD/KOC (pH 5.5): 95.54
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 245.40
ACD/KOC (pH 7.4): 1728.99
Polar Surface Area: 50 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 304.7±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  0.1904
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -14.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6216
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4258  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6119
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9439
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 19.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  4.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.7535 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.861 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.062E+007
      Log Koc:  7.026 

 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 = 2.759 (BCF = 574.1)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.991E+013  hours   (1.246E+012 days)
    Half-Life from Model Lake : 3.263E+014  hours   (1.359E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       6.15e-008       0.795        1000       
   Water     3.59            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.33            3.89e+004    0          
     Persistence Time: 8.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement