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ChemSpider 2D Image | 1-(2,4-Dimethoxybenzyl)-4-(4-phenylcyclohexyl)piperazine | C25H34N2O2

1-(2,4-Dimethoxybenzyl)-4-(4-phenylcyclohexyl)piperazine

  • Molecular FormulaC25H34N2O2
  • Average mass394.550 Da
  • Monoisotopic mass394.262024 Da
  • ChemSpider ID1138505

More details:






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

1-(2,4-Dimethoxybenzyl)-4-(4-phenylcyclohexyl)piperazin [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxybenzyl)-4-(4-phenylcyclohexyl)piperazine [ACD/IUPAC Name]
1-(2,4-Diméthoxybenzyl)-4-(4-phénylcyclohexyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)- [ACD/Index Name]
1-(2,4-Dimethoxy-benzyl)-4-(4-phenyl-cyclohexyl)-piperazine
1-[(2,4-DIMETHOXYPHENYL)METHYL]-4-(4-PHENYLCYCLOHEXYL)PIPERAZINE
356075-95-1 [RN]

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

BIM-0032593.P001 [DBID]
CBMicro_032474 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 520.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 141.3±27.3 °C
Index of Refraction: 1.572
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 39.32
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 363.84
ACD/KOC (pH 7.4): 1790.29
Polar Surface Area: 25 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 359.2±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-010  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  0.8294
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.771E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -10.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5958
   Biowin2 (Non-Linear Model)     :   0.4583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0695
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6714
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  3.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 420.9645 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.294 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.005E+005
      Log Koc:  5.478 

 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 = 3.456 (BCF = 2855)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.643E+009  hours   (1.101E+008 days)
    Half-Life from Model Lake : 2.883E+010  hours   (1.201E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       9.66e-006       0.61         1000       
   Water     2.16            4.32e+003    1000       
   Soil      73.4            8.64e+003    1000       
   Sediment  24.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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