ChemSpider 2D Image | (4-benzhydrylpiperazino)[5-(tert-butyl)-2-methyl-3-furyl]methanone | C27H32N2O2

(4-benzhydrylpiperazino)[5-(tert-butyl)-2-methyl-3-furyl]methanone

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID2090339

More details:

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

(4-benzhydrylpiperazino)[5-(tert-butyl)-2-methyl-3-furyl]methanone
[4-(Diphenylmethyl)-1-piperazinyl][2-methyl-5-(2-methyl-2-propanyl)-3-furyl]methanon [German] [ACD/IUPAC Name]
[4-(Diphenylmethyl)-1-piperazinyl][2-methyl-5-(2-methyl-2-propanyl)-3-furyl]methanone [ACD/IUPAC Name]
[4-(Diphénylméthyl)-1-pipérazinyl][2-méthyl-5-(2-méthyl-2-propanyl)-3-furyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [5-(1,1-dimethylethyl)-2-methyl-3-furanyl][4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzhydrylpiperazino)-(5-tert-butyl-2-methyl-3-furyl)methanone
1-[(5-tert-butyl-2-methylfuran-3-yl)carbonyl]-4-(diphenylmethyl)piperazine

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

Maybridge4_001354 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3290.88
ACD/KOC (pH 5.5): 10524.89
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4424.15
ACD/KOC (pH 7.4): 14149.30
Polar Surface Area: 37 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 373.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-011  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  0.05031
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.5035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2155
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8117
 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-006 Pa (8.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  3.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8237 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.946E+006
      Log Koc:  6.694 

 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 = 3.521 (BCF = 3319)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+010  hours   (8.674E+008 days)
    Half-Life from Model Lake : 2.271E+011  hours   (9.463E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       1.12e-005       1.38         1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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