ChemSpider 2D Image | (S)-cyclopentolate | C17H25NO3

(S)-cyclopentolate

  • Molecular FormulaC17H25NO3
  • Average mass291.385 Da
  • Monoisotopic mass291.183441 Da
  • ChemSpider ID5036615

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-(1-Hydroxycyclopentyl)(phényl)acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
(S)-cyclopentolate
2-(Dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-(2S)-(1-hydroxycyclopentyl)(phenyl)acetat [German] [ACD/IUPAC Name]
204990-63-6 [RN]
Benzeneacetic acid, α-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, (αS)- [ACD/Index Name]
cyclopentolatum [INN_la]
2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate
2-(dimethylamino)ethyl (2S)-2-(1-hydroxycyclopentyl)-2-phenylacetate
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate
More...

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

6P3623Y54G [DBID]
NCGC00016661-01 [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: 409.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 201.5±21.8 °C
Index of Refraction: 1.556
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 64.96
Polar Surface Area: 50 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 256.5±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-008  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  1087
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7435 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 :   6.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5766
   Biowin2 (Non-Linear Model)     :   0.7991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.1512  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3817
   Biowin6 (MITI Non-Linear Model):   0.2361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3287
 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):  0.000117 Pa (8.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  2.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4996 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  568.1
      Log Koc:  2.754 

 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 = 1.203 (BCF = 15.97)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+009  hours   (6.727E+007 days)
    Half-Life from Model Lake : 1.761E+010  hours   (7.339E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       7.39e-006       2.69         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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