ChemSpider 2D Image | (1E)-N-[(1R)-6-Hydroxy-2,3-dihydro-1H-inden-1-yl]-N-methyl-2-propen-1-iminium | C13H16NO

(1E)-N-[(1R)-6-Hydroxy-2,3-dihydro-1H-inden-1-yl]-N-methyl-2-propen-1-iminium

  • Molecular FormulaC13H16NO
  • Average mass202.272 Da
  • Monoisotopic mass202.122635 Da
  • ChemSpider ID4591875

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E)-N-[(1R)-6-Hydroxy-2,3-dihydro-1H-inden-1-yl]-N-methyl-2-propen-1-iminium [ACD/IUPAC Name]
(1E)-N-[(1R)-6-Hydroxy-2,3-dihydro-1H-inden-1-yl]-N-methyl-2-propen-1-iminium [German] [ACD/IUPAC Name]
(1E)-N-[(1R)-6-Hydroxy-2,3-dihydro-1H-indén-1-yl]-N-méthyl-2-propén-1-iminium [French] [ACD/IUPAC Name]
1H-Inden-1-aminium, 2,3-dihydro-6-hydroxy-N-methyl-N-[(1E)-2-propen-1-ylidene]-, (1R)- [ACD/Index Name]
(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
MA0

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-012  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  1e+006
       log Kow used: -2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.7780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3010
   Biowin6 (MITI Non-Linear Model):   0.1652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3560
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 8.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  7.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.2371 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.367 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.403749 E-17 cm3/molecule-sec
      Half-Life =     0.122 Days (at 7E11 mol/cm3)
      Half-Life =      2.925 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.9
      Log Koc:  2.726 

 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: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.102E+009  hours   (1.709E+008 days)
    Half-Life from Model Lake : 4.475E+010  hours   (1.865E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00696         0.734        1000       
   Water     39.6            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 554 hr

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