ChemSpider 2D Image | CHEMBRDG-BB 6414555 | C19H26N2O

CHEMBRDG-BB 6414555

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID2171426

More details:

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

1-(Diallylamino)-3-(2,3-dimethyl-1H-indol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(Diallylamino)-3-(2,3-dimethyl-1H-indol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(Diallylamino)-3-(2,3-diméthyl-1H-indol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(diallylamino)-3-(2,3-dimethyl-1H-indol-1-yl)propan-2-ol
1-Diallylamino-3-(2,3-dimethyl-indol-1-yl)-propan-2-ol
1H-Indole-1-ethanol, α-[(di-2-propen-1-ylamino)methyl]-2,3-dimethyl- [ACD/Index Name]
315247-81-5 [RN]
CHEMBRDG-BB 6414555
(2R)-1-[bis(prop-2-enyl)amino]-3-(2,3-dimethylindol-1-yl)propan-2-ol
1-(2,3-dimethyl-1H-indol-1-yl)-3-(diprop-2-en-1-ylamino)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128135 [DBID]
BAS 02753045 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 256.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 108.9±27.3 °C
    Index of Refraction: 1.539
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 23.55
    ACD/KOC (pH 5.5): 119.38
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 597.66
    ACD/KOC (pH 7.4): 3029.53
    Polar Surface Area: 28 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 35.0±7.0 dyne/cm
    Molar Volume: 296.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  45.45
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.2351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7343
 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):  7.29E-006 Pa (5.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  51.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 358.4898 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.482 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): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.273E+004
      Log Koc:  4.357 

 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 = 1.759 (BCF = 57.48)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.964E+008  hours   (3.318E+007 days)
    Half-Life from Model Lake : 8.688E+009  hours   (3.62E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000176        0.674        1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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