ChemSpider 2D Image | cis-3,4-dihydrohamacanthin B | C20H16Br2N4O

cis-3,4-dihydrohamacanthin B

  • Molecular FormulaC20H16Br2N4O
  • Average mass488.175 Da
  • Monoisotopic mass485.969086 Da
  • ChemSpider ID8800214
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,5R)-3,5-Bis(6-brom-1H-indol-3-yl)-2-piperazinon [German] [ACD/IUPAC Name]
(3S,5R)-3,5-Bis(6-bromo-1H-indol-3-yl)-2-piperazinone [ACD/IUPAC Name]
(3S,5R)-3,5-Bis(6-bromo-1H-indol-3-yl)-2-pipérazinone [French] [ACD/IUPAC Name]
(3s,5r)-3,5-Bis(6-Bromo-1h-Indol-3-Yl)piperazin-2-One
2-Piperazinone, 3,5-bis(6-bromo-1H-indol-3-yl)-, (3S,5R)- [ACD/Index Name]
cis-3,4-dihydrohamacanthin B
264624-39-7 [RN]
595584-40-0 [RN]
cis-3-4-Dihydrohamacanthin B
CJB-090 dihydrochloride

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 786.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 429.2±32.9 °C
Index of Refraction: 1.748
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 55.63
ACD/KOC (pH 5.5): 389.65
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.89
ACD/KOC (pH 7.4): 1876.53
Polar Surface Area: 73 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 280.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-012 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):  0.04082
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -19.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8186  (months      )
   Biowin4 (Primary Survey Model) :   3.0851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1808
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3718
 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):  2.56E-010 Pa (1.92E-012 mm Hg)
  Log Koa (Koawin est  ): 23.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  2.54E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.9333 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.928 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.533E+006
      Log Koc:  6.404 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.512E+017  hours   (3.963E+016 days)
    Half-Life from Model Lake : 1.038E+019  hours   (4.324E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       6.26e-009       0.831        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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