ChemSpider 2D Image | NNC-11-1585 | C18H19N3OS

NNC-11-1585

  • Molecular FormulaC18H19N3OS
  • Average mass325.428 Da
  • Monoisotopic mass325.124878 Da
  • ChemSpider ID8059460

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{4-[(3-Phenyl-2-propin-1-yl)oxy]-1,2,5-thiadiazol-3-yl}chinuclidin [German] [ACD/IUPAC Name]
(3S)-3-{4-[(3-Phenyl-2-propyn-1-yl)oxy]-1,2,5-thiadiazol-3-yl}quinuclidine [ACD/IUPAC Name]
(3S)-3-{4-[(3-Phényl-2-propyn-1-yl)oxy]-1,2,5-thiadiazol-3-yl}quinuclidine [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octane, 3-[4-[(3-phenyl-2-propyn-1-yl)oxy]-1,2,5-thiadiazol-3-yl]-, (3S)- [ACD/Index Name]
NNC-11-1585
(3S)-3-[4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazol-3-yl]quinuclidine
(8S)-8-[4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane
376395-00-5 [RN]
UNII:U5O2Z0U35Q
UNII-U5O2Z0U35Q

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

Density: 1.3±0.1 g/cm3
Boiling Point: 480.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 41.14
ACD/KOC (pH 7.4): 245.60
Polar Surface Area: 66 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 248.7±5.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  24.18
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7020
   Biowin2 (Non-Linear Model)     :   0.6877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1142  (months      )
   Biowin4 (Primary Survey Model) :   3.1037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0462
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9357
 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):  9.56E-005 Pa (7.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8407 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.055E+004
      Log Koc:  4.704 

 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 = 2.513 (BCF = 326.1)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+007  hours   (1.058E+006 days)
    Half-Life from Model Lake :  2.77E+008  hours   (1.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000484        3.12         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.75            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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