ChemSpider 2D Image | 1-Cyclopentyl-5-(dibenzylamino)-1-phenyl-3-pentyn-1-ol | C30H33NO

1-Cyclopentyl-5-(dibenzylamino)-1-phenyl-3-pentyn-1-ol

  • Molecular FormulaC30H33NO
  • Average mass423.589 Da
  • Monoisotopic mass423.256226 Da
  • ChemSpider ID3022729

More details:






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

1-Cyclopentyl-5-(dibenzylamino)-1-phenyl-3-pentin-1-ol [German] [ACD/IUPAC Name]
1-Cyclopentyl-5-(dibenzylamino)-1-phenyl-3-pentyn-1-ol [ACD/IUPAC Name]
1-Cyclopentyl-5-(dibenzylamino)-1-phényl-3-pentyn-1-ol [French] [ACD/IUPAC Name]
1-cyclopentyl-5-(dibenzylamino)-1-phenylpent-3-yn-1-ol
Benzenemethanol, α-[4-[bis(phenylmethyl)amino]-2-butyn-1-yl]-α-cyclopentyl- [ACD/Index Name]
1-Cyclopentyl-5-dibenzylamino-1-phenyl-pent-3-yn-1-ol

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

UNM000000542001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 587.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 290.3±28.8 °C
Index of Refraction: 1.618
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 55133.61
ACD/KOC (pH 5.5): 75197.20
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88441.33
ACD/KOC (pH 7.4): 120625.87
Polar Surface Area: 23 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 376.4±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-011 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):  0.01904
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010522 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 :   2.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -10.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5410
   Biowin2 (Non-Linear Model)     :   0.1743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8622  (months      )
   Biowin4 (Primary Survey Model) :   2.8098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3632
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7532
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  3.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.4891 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+007
      Log Koc:  7.100 

 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 = 4.667 (BCF = 4.64e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+009  hours   (2.025E+008 days)
    Half-Life from Model Lake : 5.301E+010  hours   (2.209E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0132          1.74         1000       
   Water     1.47            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 4.9e+003 hr




                    

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