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ChemSpider 2D Image | Pibocin B | C17H21BrN2O

Pibocin B

  • Molecular FormulaC17H21BrN2O
  • Average mass349.265 Da
  • Monoisotopic mass348.083710 Da
  • ChemSpider ID8150686

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8β)-2-Brom-1-methoxy-6,8-dimethylergolin [German] [ACD/IUPAC Name]
(8β)-2-Bromo-1-methoxy-6,8-dimethylergoline [ACD/IUPAC Name]
(8β)-2-Bromo-1-méthoxy-6,8-diméthylergoline [French] [ACD/IUPAC Name]
Ergoline, 2-bromo-1-methoxy-6,8-dimethyl-, (8β)- [ACD/Index Name]
Pibocin B [Wiki]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491189/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 454.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.9±31.5 °C
Index of Refraction: 1.680
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 15.02
ACD/KOC (pH 5.5): 57.35
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 729.98
ACD/KOC (pH 7.4): 2786.83
Polar Surface Area: 17 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 230.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-007  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  54.79
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.911 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3845
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1266  (months      )
   Biowin4 (Primary Survey Model) :   3.0227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7672
 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):  0.00128 Pa (9.59E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0781 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4860 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.261E+004
      Log Koc:  4.630 

 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 = 2.064 (BCF = 115.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.727E+005  hours   (1.553E+004 days)
    Half-Life from Model Lake : 4.066E+006  hours   (1.694E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0116          1.58         1000       
   Water     10.4            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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