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ChemSpider 2D Image | Bicifadine | C12H15N

Bicifadine

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID43618

More details:






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

(±)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
(±)-1-p-Tolyl-3-azabicyclo(3.1.0)hexane
(RS)-1-(4-Methylphenyl)-3-azabicyclo(3.1.0)hexan
1-(4-Methylphenyl)-3-azabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-azabicyclo[3.1.0]hexane [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-azabicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
3-Azabicyclo(3.1.0)hexane, 1-(4-methylphenyl)-, (±)-
3-Azabicyclo[3.1.0]hexane, 1-(4-methylphenyl)- [ACD/Index Name]
71195-57-8 [RN]
Bicifadine [Wiki] [INN]
More...

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

CL 220075 [DBID]
CL-220075 [DBID]
DOV-220075 [DBID]
MCV-4147 [DBID]
NIH-9542 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 125.0±14.2 °C
Index of Refraction: 1.591
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 158.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00304  (Modified Grain method)
    Subcooled liquid VP: 0.00858 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):  1925
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  603.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-007  atm-m3/mole
   Group Method:   8.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.6253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.2702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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):  1.14 Pa (0.00858 mm Hg)
  Log Koa (Koawin est  ): 7.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  7.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.47E-005 
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.000593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9926 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5382
      Log Koc:  3.731 

 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 = 1.551 (BCF = 35.59)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.879E+004  hours   (3699 days)
    Half-Life from Model Lake : 9.687E+005  hours   (4.036E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0572          9.88         1000       
   Water     14.1            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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