ChemSpider 2D Image | 1-{1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]cyclopentyl}-4-nitrosopiperazine | C18H25N7O

1-{1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]cyclopentyl}-4-nitrosopiperazine

  • Molecular FormulaC18H25N7O
  • Average mass355.437 Da
  • Monoisotopic mass355.212067 Da
  • ChemSpider ID2718168

More details:

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

1-{1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]cyclopentyl}-4-nitrosopiperazin [German] [ACD/IUPAC Name]
1-{1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]cyclopentyl}-4-nitrosopiperazine [ACD/IUPAC Name]
1-{1-[1-(2,6-Diméthylphényl)-1H-tétrazol-5-yl]cyclopentyl}-4-nitrosopipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]cyclopentyl]-4-nitroso- [ACD/Index Name]
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-4-nitrosopiperazine
300587-00-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.5±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 100.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.30
    ACD/KOC (pH 5.5): 737.96
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.33
    ACD/KOC (pH 7.4): 738.20
    Polar Surface Area: 80 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 260.4±7.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  816.1
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -14.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2260
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3017
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5629
 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):  3.77E-006 Pa (2.83E-008 mm Hg)
  Log Koa (Koawin est  ): 17.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  2.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3392 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+006
      Log Koc:  6.033 

 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 = 0.973 (BCF = 9.395)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.325E+013  hours   (1.385E+012 days)
    Half-Life from Model Lake : 3.627E+014  hours   (1.511E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       6.04e-009       2.1          1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


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