ChemSpider 2D Image | Cyclopentolate | C17H25NO3

Cyclopentolate

  • Molecular FormulaC17H25NO3
  • Average mass291.385 Da
  • Monoisotopic mass291.183441 Da
  • ChemSpider ID2802

More details:



Featured data source



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

(1-Hydroxycyclopentyl)(phényl)acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
1-Hydroxy-a-phenylcyclopentaneacetic Acid 2-(Dimethylamino)ethyl Ester
1-hydroxy-α-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester
2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-(1-hydroxycyclopentyl)(phenyl)acetat [German] [ACD/IUPAC Name]
208-136-4 [EINECS]
266
2-Dimethylaminoethyl 1-Hydroxy-a-phenylcyclopentaneacetate
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic Acid b-(Dimethylamino)ethyl Ester
512-15-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06932 [DBID]
DivK1c_000610 [DBID]
KBio1_000610 [DBID]
KBio2_001336 [DBID]
KBio2_003904 [DBID]
KBio2_006472 [DBID]
KBio3_001317 [DBID]
KBioGR_000886 [DBID]
KBioSS_001336 [DBID]
nchembio747-comp4 [DBID]
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  • Miscellaneous
    • Safety:

      S01FA04 Wikidata Q867332
    • Chemical Class:

      A carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with <element>N</element>,<element>N</element>-dimethylethanolamine. A tertiary amine antimuscari nic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opth almic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. ChEBI CHEBI:4024
  • Gas Chromatography
    • Retention Index (Kovats):

      2133 (estimated with error: 89) NIST Spectra mainlib_292189, replib_13986
      2014 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 512152; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2020 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 512152; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 512152; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

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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