ChemSpider 2D Image | 1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazine | C22H32N2O3

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazine

  • Molecular FormulaC22H32N2O3
  • Average mass372.501 Da
  • Monoisotopic mass372.241302 Da
  • ChemSpider ID2154549

More details:

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

1-({bicyclo[2.2.1]hept-5-en-2-yl}methyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-én-2-ylméthyl)-4-(2,3,4-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-(2,3,4-trimethoxy-benzyl)-piperazine
Piperazine, 1-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
1-(6-BICYCLO[2.2.1]HEPT-2-ENYLMETHYL)-4-[(2,3,4-TRIMETHOXYPHENYL)METHYL]PIPERAZINE
472983-94-1 [RN]

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

BAS 03050740 [DBID]
BIM-0040083.P001 [DBID]
CBMicro_040164 [DBID]
MixCom6_002148 [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: 469.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 128.8±24.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.72
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 13.26
    ACD/KOC (pH 7.4): 181.09
    Polar Surface Area: 34 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 331.0±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  73.16
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.638E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5554
   Biowin2 (Non-Linear Model)     :   0.5045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6920  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1994
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9393
 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):  7.72E-005 Pa (5.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0389 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 459.1931 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.771 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.137E+005
      Log Koc:  5.617 

 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 = 1.824 (BCF = 66.63)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.136E+009  hours   (2.14E+008 days)
    Half-Life from Model Lake : 5.603E+010  hours   (2.335E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.22e-006       0.397        1000       
   Water     5.46            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.323           3.89e+004    0          
     Persistence Time: 7.19e+003 hr

    Click to predict properties on the Chemicalize site


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