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Search term: MF = 'C_{25}H_{25}N_{3}'
ChemSpider 2D Image | 4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}benzonitrile | C25H25N3

4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}benzonitrile

  • Molecular FormulaC25H25N3
  • Average mass367.486 Da
  • Monoisotopic mass367.204834 Da
  • ChemSpider ID7193724

More details:

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

4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}benzonitrile [ACD/IUPAC Name]
4-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[4-(diphenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
4-{[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]METHYL}BENZONITRILE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 213.9±19.4 °C
Index of Refraction: 1.654
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 93.33
ACD/KOC (pH 5.5): 526.54
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 564.20
ACD/KOC (pH 7.4): 3183.03
Polar Surface Area: 30 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 311.8±5.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-008 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):  6.679
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7252
   Biowin2 (Non-Linear Model)     :   0.8301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   2.6861  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3507
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6676
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5717 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.236E+006
      Log Koc:  6.510 

 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 = 2.550 (BCF = 354.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+010  hours   (8.676E+008 days)
    Half-Life from Model Lake : 2.272E+011  hours   (9.465E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       1.13e-005       1.21         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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