ChemSpider 2D Image | (2E)-2-Methyl-4-[(3aR,8aR)-1-methyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl]-2-buten-1-ol | C16H22N2O

(2E)-2-Methyl-4-[(3aR,8aR)-1-methyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl]-2-buten-1-ol

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID4942964

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-2-Methyl-4-[(3aR,8aR)-1-methyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl]-2-buten-1-ol [ACD/IUPAC Name]
(2E)-2-Methyl-4-[(3aR,8aR)-1-methyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl]-2-buten-1-ol [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-4-[(3aR,8aR)-1-méthyl-2,3,8,8a-tétrahydropyrrolo[2,3-b]indol-3a(1H)-yl]-2-butén-1-ol [French] [ACD/IUPAC Name]
2-Buten-1-ol, 2-methyl-4-[(3aR,8aR)-2,3,8,8a-tetrahydro-1-methylpyrrolo[2,3-b]indol-3a(1H)-yl]-, (2E)- [ACD/Index Name]
(2E)-4-[(3AR,8AR)-1-METHYL-1H,2H,3H,3AH,8H,8AH-PYRROLO[2,3-B]INDOL-3A-YL]-2-METHYLBUT-2-EN-1-OL
(2E)-4-[(3AR,8AR)-1-METHYL-2H,3H,8H,8AH-PYRROLO[2,3-B]INDOL-3A-YL]-2-METHYLBUT-2-EN-1-OL
(E)-4-[(3Ar,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol
113056-55-6 [RN]
2-Buten-1-ol, 2-methyl-4-(2,3,8,8a-tetrahydro-1-methylpyrrolo(2,3-b)indol-3a(1H)-yl)-, (3aS-(3aα(E),8aα))-
2-Methyl-4-(2,3,8,8a-tetrahydro-1-methylpyrrolo(2,3-b)indol-3a(1H)-yl)-2-buten-1-ol (3aS-(3aα(E),8aα))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 406.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 199.7±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 7.00
ACD/KOC (pH 7.4): 92.04
Polar Surface Area: 36 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 232.6±3.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  4694
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17642 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1603
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1863  (months      )
   Biowin4 (Primary Survey Model) :   3.0546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1203
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4810
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 10.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.3102 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.474 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.8
      Log Koc:  2.707 

 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 = 0.150 (BCF = 1.413)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.223E+007  hours   (1.343E+006 days)
    Half-Life from Model Lake : 3.516E+008  hours   (1.465E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000699        0.365        1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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