ChemSpider 2D Image | 2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}cyclohexanecarboxylic acid | C25H30N2O3

2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}cyclohexanecarboxylic acid

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID2206911

More details:

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

2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-{[4-(diphénylméthyl)-1-pipérazinyl]carbonyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[4-(diphenylmethyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
2-(4-Benzhydryl-piperazine-1-carbonyl)-cyclohexanecarboxylic acid
2-[4-(DIPHENYLMETHYL)PIPERAZINE-1-CARBONYL]CYCLOHEXANE-1-CARBOXYLIC ACID
2-{[4-(diphenylmethyl)piperazin-1-yl]carbonyl}cyclohexanecarboxylic acid
2-{[4-(diphenylmethyl)piperazinyl]carbonyl}cyclohexanecarboxylic acid
MFCD01348675

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

ChemDiv3_005538 [DBID]
UNM000000702201 [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: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.5±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 22.75
ACD/KOC (pH 5.5): 153.69
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 61 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 336.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-014  (Modified Grain method)
    Subcooled liquid VP: 8.61E-011 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):  1.323
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.8750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0192
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9859
 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):  1.15E-008 Pa (8.61E-011 mm Hg)
  Log Koa (Koawin est  ): 20.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  3.38E+007 
   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 = 157.5027 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   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    :  1.692E+005
      Log Koc:  5.228 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.554E+014  hours   (3.564E+013 days)
    Half-Life from Model Lake : 9.332E+015  hours   (3.888E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       2.7e-007        1.63         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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