ChemSpider 2D Image | N-{3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}cycloheptanamine | C22H27N5O2

N-{3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}cycloheptanamine

  • Molecular FormulaC22H27N5O2
  • Average mass393.482 Da
  • Monoisotopic mass393.216461 Da
  • ChemSpider ID11867087

More details:

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

Cycloheptanamine, N-[[3-methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]phenyl]methyl]- [ACD/Index Name]
N-{3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}cycloheptanamin [German] [ACD/IUPAC Name]
N-{3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}cycloheptanamine [ACD/IUPAC Name]
N-{3-Méthoxy-4-[(1-phényl-1H-tétrazol-5-yl)oxy]benzyl}cycloheptanamine [French] [ACD/IUPAC Name]
931990-92-0 [RN]
AGN-PC-01D5ZM
AKOS001481227
AN-465/43411046
Cycloheptyl-[3-methoxy-4-(1-phenyl-1H-tetrazol-5-yloxy)-benzyl]-amine
MCULE-4607331500
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.4±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 112.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.70
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 9.24
    ACD/KOC (pH 7.4): 49.30
    Polar Surface Area: 74 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 314.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-011  (Modified Grain method)
    Subcooled liquid VP: 6.25E-009 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):  20.13
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1060
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1065
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0566
 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):  8.33E-007 Pa (6.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6 
       Octanol/air (Koa) model:  2.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3638 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+006
      Log Koc:  6.011 

 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 = 2.213 (BCF = 163.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.713E+011  hours   (2.797E+010 days)
    Half-Life from Model Lake : 7.324E+012  hours   (3.051E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.67e-006       1.55         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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