ChemSpider 2D Image | 1-(3,5-Dimethyl-pyrazol-1-yl)-3-(2,3,5-trimethyl-indol-1-yl)-propan-2-ol | C19H25N3O

1-(3,5-Dimethyl-pyrazol-1-yl)-3-(2,3,5-trimethyl-indol-1-yl)-propan-2-ol

  • Molecular FormulaC19H25N3O
  • Average mass311.421 Da
  • Monoisotopic mass311.199768 Da
  • ChemSpider ID566919

More details:

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

1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(2,3,5-trimethyl-1H-indol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(2,3,5-trimethyl-1H-indol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(3,5-Diméthyl-1H-pyrazol-1-yl)-3-(2,3,5-triméthyl-1H-indol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(2,3,5-trimethyl-1H-indol-1-yl)propan-2-ol
1-(3,5-Dimethyl-pyrazol-1-yl)-3-(2,3,5-trimethyl-indol-1-yl)-propan-2-ol
1H-Indole-1-ethanol, α-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2,3,5-trimethyl- [ACD/Index Name]
6215-48-1 [RN]
957483-44-2 [RN]
F1534-0057

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

BAS 07338287 [DBID]
IFLab1_006268 [DBID]
MLS000034759 [DBID]
SMR000014383 [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: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.6±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1392.92
ACD/KOC (pH 5.5): 6189.67
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1396.87
ACD/KOC (pH 7.4): 6207.22
Polar Surface Area: 43 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 272.1±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.65E-009 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):  1.353
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0314
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2351
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3856
 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):  6.2E-007 Pa (4.65E-009 mm Hg)
  Log Koa (Koawin est  ): 14.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.3902 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.629 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8226
      Log Koc:  3.915 

 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 = 2.158 (BCF = 143.9)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.851E+008  hours   (2.021E+007 days)
    Half-Life from Model Lake : 5.292E+009  hours   (2.205E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00307         0.621        1000       
   Water     10.5            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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