ChemSpider 2D Image | CHEMBRDG-BB 6388023 | C18H23N3O

CHEMBRDG-BB 6388023

  • Molecular FormulaC18H23N3O
  • Average mass297.395 Da
  • Monoisotopic mass297.184113 Da
  • ChemSpider ID2170475

More details:

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

1-(2,3-Dimethyl-1H-indol-1-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(2,3-Dimethyl-1H-indol-1-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(2,3-Diméthyl-1H-indol-1-yl)-3-(3,5-diméthyl-1H-pyrazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(2,3-dimethyl-1H-indol-1-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ol
1-(2,3-dimethyl-1-indolyl)-3-(3,5-dimethyl-1-pyrazolyl)-2-propanol
1-(2,3-dimethylindol-1-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
1H-Indole-1-ethanol, α-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2,3-dimethyl- [ACD/Index Name]
441314-01-8 [RN]
CHEMBRDG-BB 6388023
MFCD02233014 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.3±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 88.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.64
    ACD/KOC (pH 5.5): 2119.36
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 312.52
    ACD/KOC (pH 7.4): 2125.37
    Polar Surface Area: 43 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 256.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  4.796
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.058 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1093
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  31.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.2542 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.635 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5079
      Log Koc:  3.706 

 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 = 1.737 (BCF = 54.53)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.232E+008  hours   (2.18E+007 days)
    Half-Life from Model Lake : 5.707E+009  hours   (2.378E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00142         0.621        1000       
   Water     11.2            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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