ChemSpider 2D Image | 9-[3-(Diallylamino)-2-hydroxypropyl]-2-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one | C21H27N3O2

9-[3-(Diallylamino)-2-hydroxypropyl]-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID2707233

More details:

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

1H-Pyrido[3,4-b]indol-1-one, 9-[3-(di-2-propen-1-ylamino)-2-hydroxypropyl]-2,3,4,9-tetrahydro-2-methyl- [ACD/Index Name]
9-[3-(Diallylamino)-2-hydroxypropyl]-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-on [German] [ACD/IUPAC Name]
9-[3-(Diallylamino)-2-hydroxypropyl]-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one [ACD/IUPAC Name]
9-[3-(Diallylamino)-2-hydroxypropyl]-2-méthyl-2,3,4,9-tétrahydro-1H-β-carbolin-1-one [French] [ACD/IUPAC Name]
672275-67-1 [RN]
9-[(2R)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
9-[3-(diprop-2-en-1-ylamino)-2-hydroxypropyl]-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one
9-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
9-{3-[bis(prop-2-en-1-yl)amino]-2-hydroxypropyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
AC1MRBKJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_004575 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 348.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 164.6±27.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 3.40
    ACD/KOC (pH 5.5): 31.27
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 77.32
    ACD/KOC (pH 7.4): 711.18
    Polar Surface Area: 49 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 309.4±7.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-013  (Modified Grain method)
    Subcooled liquid VP: 4.85E-011 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):  26.11
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  389.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.822E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -16.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7976
   Biowin2 (Non-Linear Model)     :   0.5381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1942  (months      )
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0449
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8800
 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):  6.47E-009 Pa (4.85E-011 mm Hg)
  Log Koa (Koawin est  ): 19.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  464 
       Octanol/air (Koa) model:  3.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.7272 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.275 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9174
      Log Koc:  3.963 

 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 = 0.773 (BCF = 5.925)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+015  hours   (4.586E+013 days)
    Half-Life from Model Lake : 1.201E+016  hours   (5.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.43e-007       0.697        1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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