ChemSpider 2D Image | 15-(Bromomethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaene | C16H17BrN2

15-(Bromomethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

  • Molecular FormulaC16H17BrN2
  • Average mass317.224 Da
  • Monoisotopic mass316.057495 Da
  • ChemSpider ID4316838

More details:

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

1,4-Methanophenazine, 11-(bromomethyl)-1,2,3,4-tetrahydro-1,11-dimethyl- [ACD/Index Name]
15-(Brommethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen [German] [ACD/IUPAC Name]
15-(Bromomethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
15-(Bromomethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene [ACD/IUPAC Name]
15-(Bromométhyl)-1,15-diméthyl-3,10-diazatétracyclo[10.2.1.02,11.04,9]pentadéca-2,4,6,8,10-pentaène [French] [ACD/IUPAC Name]
(1S,4S,11R)-11-(bromomethyl)-1,11-dimethyl-1,2,3,4-tetrahydro-1,4-methanophenazine
11-(bromomethyl)-1,11-dimethyl-1,2,3,4-tetrahydro-1,4-methanophenazine
15-(bromomethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.0<2,11>.0<4,9>]pent adeca-2(11),3,5,7,9-pentaene
15-(bromomethyl)-1,15-dimethyl-3,10-diazatetracyclo[10.2.1.0<2,11>.0<4,9>]pentadeca-2(11),3,5,7,9-pentaene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 204.3±27.3 °C
Index of Refraction: 1.650
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2441.39
ACD/KOC (pH 5.5): 9256.75
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2441.54
ACD/KOC (pH 7.4): 9257.33
Polar Surface Area: 26 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 223.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-007  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  1.064
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-008  atm-m3/mole
   Group Method:   2.28E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -5.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2372
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0280  (months      )
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1132
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3096
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.33 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1610 E-12 cm3/molecule-sec
      Half-Life =     1.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.138E+004
      Log Koc:  4.497 

 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 = 2.871 (BCF = 743.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.448E+004  hours   (1020 days)
    Half-Life from Model Lake : 2.672E+005  hours   (1.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.132           28           1000       
   Water     8.36            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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