ChemSpider 2D Image | 7-(4-Benzyl-1-piperidinyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine | C27H30N4O

7-(4-Benzyl-1-piperidinyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID5992727

More details:

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

1H-Cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine, 2,3-dihydro-4-(1-methylethyl)-7-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
7-(4-Benzyl-1-piperidinyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Benzyl-1-piperidinyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine [ACD/IUPAC Name]
7-(4-Benzyl-1-pipéridinyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Benzylpiperidin-1-yl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine
7-(4-benzylpiperidin-1-yl)-4-(propan-2-yl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine
898916-75-1 [RN]

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

ZINC05427997 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 128.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 12658.85
    ACD/KOC (pH 5.5): 28769.73
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14751.72
    ACD/KOC (pH 7.4): 33526.21
    Polar Surface Area: 55 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 349.9±3.0 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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-012  (Modified Grain method)
    Subcooled liquid VP: 8.32E-010 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):  7.762e-005
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -10.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6633
   Biowin2 (Non-Linear Model)     :   0.3650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4520  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7335  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4956
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9406
 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-007 Pa (8.32E-010 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9175 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.923 Hrs
   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    :  9.415E+006
      Log Koc:  6.974 

 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 = 4.260 (BCF = 1.821e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+009  hours   (7.787E+007 days)
    Half-Life from Model Lake : 2.039E+010  hours   (8.495E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000963        5.84         1000       
   Water     0.622           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

    Click to predict properties on the Chemicalize site


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