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Search term: MF = 'C_{14}H_{28}N_{2}'
ChemSpider 2D Image | 1-Cycloheptyl-4-isopropylpiperazine | C14H28N2

1-Cycloheptyl-4-isopropylpiperazine

  • Molecular FormulaC14H28N2
  • Average mass224.385 Da
  • Monoisotopic mass224.225250 Da
  • ChemSpider ID916477

More details:

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

1-Cycloheptyl-4-isopropylpiperazin [German] [ACD/IUPAC Name]
1-Cycloheptyl-4-isopropylpiperazine [ACD/IUPAC Name]
1-Cycloheptyl-4-isopropyl-piperazine
1-Cycloheptyl-4-isopropylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-cycloheptyl-4-(1-methylethyl)- [ACD/Index Name]
1-cycloheptyl-4-(propan-2-yl)piperazine
1-cycloheptyl-4-propan-2-ylpiperazine
675141-52-3 [RN]

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

BAS 04443999 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 294.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 120.7±6.3 °C
    Index of Refraction: 1.497
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.14
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 3.71
    ACD/KOC (pH 7.4): 36.08
    Polar Surface Area: 6 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 238.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000899  (Modified Grain method)
    Subcooled liquid VP: 0.00286 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):  512.1
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2302
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1937  (months      )
   Biowin4 (Primary Survey Model) :   2.9480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7993
 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):  0.381 Pa (0.00286 mm Hg)
  Log Koa (Koawin est  ): 9.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-006 
       Octanol/air (Koa) model:  0.000259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000284 
       Mackay model           :  0.000629 
       Octanol/air (Koa) model:  0.0203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.8867 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2053
      Log Koc:  3.312 

 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 = 1.835 (BCF = 68.46)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+004  hours   (810.3 days)
    Half-Life from Model Lake : 2.123E+005  hours   (8845 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0295          1.12         1000       
   Water     14.4            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.731           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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