ChemSpider 2D Image | (3aR,8aS)-6-Bromo-1-methyl-3a,8-bis(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole | C21H29BrN2

(3aR,8aS)-6-Bromo-1-methyl-3a,8-bis(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole

  • Molecular FormulaC21H29BrN2
  • Average mass389.372 Da
  • Monoisotopic mass388.151398 Da
  • ChemSpider ID115485

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,8aS)-6-Brom-1-methyl-3a,8-bis(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol [German] [ACD/IUPAC Name]
(3aR,8aS)-6-Bromo-1-methyl-3a,8-bis(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole [ACD/IUPAC Name]
(3aR,8aS)-6-Bromo-1-méthyl-3a,8-bis(3-méthyl-2-butén-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole [French] [ACD/IUPAC Name]
Pyrrolo[2,3-b]indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a,8-bis(3-methyl-2-buten-1-yl)-, (3aR,8aS)- [ACD/Index Name]
(3AR,8AS)-6-BROMO-1-METHYL-3A,8-BIS(3-METHYLBUT-2-EN-1-YL)-1H,2H,3H,3AH,8H,8AH-PYRROLO[2,3-B]INDOLE
(3AR,8AS)-6-BROMO-1-METHYL-3A,8-BIS(3-METHYLBUT-2-EN-1-YL)-2H,3H,8AH-PYRROLO[2,3-B]INDOLE
71239-65-1 [RN]
flustramine B
Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a,8-bis(3-methyl-2-butenyl)-, cis-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 70.46
ACD/KOC (pH 5.5): 138.14
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 3491.91
ACD/KOC (pH 7.4): 6845.73
Polar Surface Area: 6 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 326.8±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-006 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):  1.609
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -3.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0784
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5919  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2678
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2028
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 8.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  8.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.00675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 493.0967 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.618 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.288406 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.125 Min
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.955E+005
      Log Koc:  5.695 

 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 = 3.225 (BCF = 1678)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.7  hours   (5.487 days)
    Half-Life from Model Lake :       1602  hours   (66.75 days)

 Removal In Wastewater Treatment:
    Total removal:              80.66  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.89  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00174         0.198        1000       
   Water     3.96            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 5.75e+003 hr

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