ChemSpider 2D Image | 1-Cycloheptyl-4-(2,3,4-trimethoxybenzyl)piperazine | C21H34N2O3

1-Cycloheptyl-4-(2,3,4-trimethoxybenzyl)piperazine

  • Molecular FormulaC21H34N2O3
  • Average mass362.506 Da
  • Monoisotopic mass362.256958 Da
  • ChemSpider ID974663

More details:

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

1-Cycloheptyl-4-(2,3,4-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-Cycloheptyl-4-(2,3,4-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-Cycloheptyl-4-(2,3,4-trimethoxy-benzyl)-piperazine
1-Cycloheptyl-4-(2,3,4-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-cycloheptyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
Piperazine, 1-cycloheptyl-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
423745-43-1 [RN]

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

BAS 03050755 [DBID]
BIM-0037103.P001 [DBID]
CBMicro_036950 [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: 458.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 124.3±24.5 °C
    Index of Refraction: 1.537
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.80
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 30.91
    ACD/KOC (pH 7.4): 285.60
    Polar Surface Area: 34 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 41.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 9.42E-007 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):  44.39
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5602
   Biowin2 (Non-Linear Model)     :   0.5399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7141  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3772
 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):  0.000126 Pa (9.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  55.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 421.6851 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.263 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.785E+004
      Log Koc:  4.680 

 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 = 2.074 (BCF = 118.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+009  hours   (1.085E+008 days)
    Half-Life from Model Lake : 2.841E+010  hours   (1.184E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.63e-006       0.609        1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 7.71e+003 hr

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