ChemSpider 2D Image | flustramine E | C16H21BrN2

flustramine E

  • Molecular FormulaC16H21BrN2
  • Average mass321.255 Da
  • Monoisotopic mass320.088806 Da
  • ChemSpider ID165814

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,8aS)-6-Brom-1-methyl-3a-(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol [German] [ACD/IUPAC Name]
(3aS,8aS)-6-Bromo-1-methyl-3a-(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole [ACD/IUPAC Name]
(3aS,8aS)-6-Bromo-1-méthyl-3a-(3-méthyl-2-butén-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole [French] [ACD/IUPAC Name]
(3as,8as)-6-bromo-1-methyl-3a-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
flustramine E
Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-butenyl)-, (3aS-cis)-
Pyrrolo[2,3-b]indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-buten-1-yl)-, (3aS,8aS)- [ACD/Index Name]
(3AS,8AS)-6-BROMO-1-METHYL-3A-(3-METHYLBUT-2-EN-1-YL)-1H,2H,3H,3AH,8H,8AH-PYRROLO[2,3-B]INDOLE
(3AS,8AS)-6-BROMO-1-METHYL-3A-(3-METHYLBUT-2-EN-1-YL)-2H,3H,8H,8AH-PYRROLO[2,3-B]INDOLE
158642-05-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 381.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.5±27.9 °C
Index of Refraction: 1.578
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 3.29
ACD/KOC (pH 5.5): 14.40
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 152.46
ACD/KOC (pH 7.4): 667.54
Polar Surface Area: 15 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 251.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.85E-005 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):  219.4
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1783.4 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 :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3131
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0757  (months      )
   Biowin4 (Primary Survey Model) :   3.0215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0035
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7440
 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):  0.0038 Pa (2.85E-005 mm Hg)
  Log Koa (Koawin est  ): 7.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  5.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0277 
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.000458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.2385 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.534 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.288399 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     38.122 Min
   Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.845E+004
      Log Koc:  4.585 

 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 = 1.672 (BCF = 46.99)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      834.7  hours   (34.78 days)
    Half-Life from Model Lake :       9256  hours   (385.7 days)

 Removal In Wastewater Treatment:
    Total removal:               6.50  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0105          0.322        1000       
   Water     16              1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.484           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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