ChemSpider 2D Image | Oxotremorine | C12H18N2O

Oxotremorine

  • Molecular FormulaC12H18N2O
  • Average mass206.284 Da
  • Monoisotopic mass206.141907 Da
  • ChemSpider ID4469

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

1-(2-Oxo-1-pyrrolidinyl)-4-(1-pyrrolidinyl)-2-butyne
1-(4-[1-Pyrrolidinyl]2-butynyl)-2-pyrrolidinone
1-(4-[1-Pyrrolidinyl]-2-butynyl)-2-pyrrolidinone
1-[4-(1-Pyrrolidinyl)-2-butin-1-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone
1-[4-(Pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one
200-728-0 [EINECS]
2-Pyrrolidinone, 1-[4- (1-pyrrolidinyl)-2-butynyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1530948 [DBID]
C07485 [DBID]
DivK1c_000410 [DBID]
KBio1_000410 [DBID]
KBio2_001928 [DBID]
KBio2_002393 [DBID]
KBio2_004496 [DBID]
KBio2_004961 [DBID]
KBio2_007064 [DBID]
KBio2_007529 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 373.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 169.1±16.1 °C
Index of Refraction: 1.545
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.29
Polar Surface Area: 24 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 186.0±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  152.5 @ 0.6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9714
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9678e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.6336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3771
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5948
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 10.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.0181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4332 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1273
      Log Koc:  3.105 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.724E+008  hours   (1.968E+007 days)
    Half-Life from Model Lake : 5.154E+009  hours   (2.147E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.38e-005       1.8          1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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