ChemSpider 2D Image | (S)-tropicamide | C17H20N2O2

(S)-tropicamide

  • Molecular FormulaC17H20N2O2
  • Average mass284.353 Da
  • Monoisotopic mass284.152466 Da
  • ChemSpider ID600016

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-N-Ethyl-3-hydroxy-2-phenyl-N-(4-pyridinylmethyl)propanamid [German] [ACD/IUPAC Name]
(2S)-N-Ethyl-3-hydroxy-2-phenyl-N-(4-pyridinylmethyl)propanamide [ACD/IUPAC Name]
(2S)-N-Éthyl-3-hydroxy-2-phényl-N-(4-pyridinylméthyl)propanamide [French] [ACD/IUPAC Name]
(S)-tropicamide
92934-64-0 [RN]
Benzeneacetamide, N-ethyl-α-(hydroxymethyl)-N-(4-pyridinylmethyl)-, (αS)- [ACD/Index Name]
(2S)-N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide
(2S)-N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propionamide
(2S)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
(2S)-N-ETHYL-3-HYDROXY-2-PHENYL-N-[(PYRIDIN-4-YL)METHYL]PROPANAMIDE
More...

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

PGI7V914AD [DBID]
UNII:PGI7V914AD [DBID]
ZINC00057533 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 119.87
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 164.62
Polar Surface Area: 53 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 244.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    MP  (exp database):  96.5 deg C
    Subcooled liquid VP: 1.4E-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):  2.93e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58800 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -14.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0092
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2282
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2851
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  3.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0502 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3152
      Log Koc:  3.499 

 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 = -0.437 (BCF = 0.3658)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.335E+013  hours   (1.39E+012 days)
    Half-Life from Model Lake : 3.639E+014  hours   (1.516E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.47e-009       5.96         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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