ChemSpider 2D Image | 5-(1-Azepanyl)-1-cyclopentyl-1-phenyl-3-pentyn-1-ol | C22H31NO

5-(1-Azepanyl)-1-cyclopentyl-1-phenyl-3-pentyn-1-ol

  • Molecular FormulaC22H31NO
  • Average mass325.488 Da
  • Monoisotopic mass325.240570 Da
  • ChemSpider ID2398301

More details:

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

5-(1-Azepanyl)-1-cyclopentyl-1-phenyl-3-pentin-1-ol [German] [ACD/IUPAC Name]
5-(1-Azepanyl)-1-cyclopentyl-1-phenyl-3-pentyn-1-ol [ACD/IUPAC Name]
5-(1-Azépanyl)-1-cyclopentyl-1-phényl-3-pentyn-1-ol [French] [ACD/IUPAC Name]
5-(azepan-1-yl)-1-cyclopentyl-1-phenylpent-3-yn-1-ol
5-Azepan-1-yl-1-cyclopentyl-1-phenyl-pent-3-yn-1-ol
Benzenemethanol, α-cyclopentyl-α-[4-(hexahydro-1H-azepin-1-yl)-2-butyn-1-yl]- [ACD/Index Name]

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

BAS 03200228 [DBID]
EU-0037457 [DBID]
UNM000000541601 [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: 485.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 234.4±26.0 °C
Index of Refraction: 1.561
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 41.59
ACD/KOC (pH 5.5): 152.08
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1481.95
ACD/KOC (pH 7.4): 5418.51
Polar Surface Area: 23 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 306.0±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  1.64
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   2.9416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0762
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9407
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  40 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.4468 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.994E+004
      Log Koc:  5.000 

 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 = 3.567 (BCF = 3687)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+007  hours   (8.464E+005 days)
    Half-Life from Model Lake : 2.216E+008  hours   (9.233E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00589         1.74         1000       
   Water     4.17            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  38.5            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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