ChemSpider 2D Image | deriglidole | C16H21N3

deriglidole

  • Molecular FormulaC16H21N3
  • Average mass255.358 Da
  • Monoisotopic mass255.173553 Da
  • ChemSpider ID59349

More details:

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

122830-14-2 [RN]
2-(4,5-Dihydro-1H-imidazol-2-yl)-2-propyl-1,2,4,5-tetrahydropyrrolo[3,2,1-hi]indol [German] [ACD/IUPAC Name]
2-(4,5-Dihydro-1H-imidazol-2-yl)-2-propyl-1,2,4,5-tetrahydropyrrolo[3,2,1-hi]indole [ACD/IUPAC Name]
2-(4,5-Dihydro-1H-imidazol-2-yl)-2-propyl-1,2,4,5-tétrahydropyrrolo[3,2,1-hi]indole [French] [ACD/IUPAC Name]
deriglidol [Spanish] [INN]
deriglidole [INN]
dériglidole [French] [INN]
deriglidolum [Latin] [INN]
Pyrrolo[3,2,1-hi]indole, 2-(4,5-dihydro-1H-imidazol-2-yl)-1,2,4,5-tetrahydro-2-propyl- [ACD/Index Name]
дериглидол [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

68EP8R4PMV [DBID]
6901 [DBID]
UNII:68EP8R4PMV [DBID]
UNII-68EP8R4PMV [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 456.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.8±25.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 1.75
    ACD/KOC (pH 5.5): 13.11
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 2.42
    ACD/KOC (pH 7.4): 18.15
    Polar Surface Area: 28 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 200.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 7.94E-007 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):  13.75
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3461
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0182  (months      )
   Biowin4 (Primary Survey Model) :   2.9008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0069
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4905
 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):  0.000106 Pa (7.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.0818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.6104 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.347 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.093E+004
      Log Koc:  4.321 

 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 = 2.190 (BCF = 155)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+006  hours   (9.439E+004 days)
    Half-Life from Model Lake : 2.471E+007  hours   (1.03E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00396         0.912        1000       
   Water     9.58            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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