ChemSpider 2D Image | Cyclopent | C19H29NO3

Cyclopent

  • Molecular FormulaC19H29NO3
  • Average mass319.439 Da
  • Monoisotopic mass319.214752 Da
  • ChemSpider ID142817

More details:



Featured data source



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

(1-Hydroxycyclopentyl)(phényl)acétate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
1-Hydroxy-a-phenylcyclopentaneacetic Acid 2-Diethylaminoethyl Ester
1-Hydroxy-α-phenylcyclopentaneacetic acid 2-diethylaminoethyl ester
2-(Diethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-(1-hydroxycyclopentyl)(phenyl)acetat [German] [ACD/IUPAC Name]
2-Phenyl-2-(1-hydroxycyclopentyl)acetic Acid b-(Diethylamino)ethyl Ester
52109-93-0 [RN]
78853-39-1 [RN]
b-Diethylaminoethyl (1-Hydroxycyclopentyl)phenylacetate
Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 2-(diethylamino)ethyl ester [ACD/Index Name]
More...

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

NSC27511 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 436.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 217.5±21.8 °C
Index of Refraction: 1.546
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 26.91
Polar Surface Area: 50 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 289.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-007 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):  107.9
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  687.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5632
   Biowin2 (Non-Linear Model)     :   0.7275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1137  (months      )
   Biowin4 (Primary Survey Model) :   3.1107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.2451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2767
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6769 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2121
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.842  years  
  Kb Half-Life at pH 7:      18.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.960 (BCF = 91.11)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.6E+008  hours   (4E+007 days)
    Half-Life from Model Lake : 1.047E+010  hours   (4.364E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       3.26e-005       2.32         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement