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Search term: MF = 'C_{11}H_{12}ClN'
ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-azabicyclo[3.1.0]hexane | C11H12ClN

1-(4-Chlorophenyl)-3-azabicyclo[3.1.0]hexane

  • Molecular FormulaC11H12ClN
  • Average mass193.673 Da
  • Monoisotopic mass193.065826 Da
  • ChemSpider ID8305847

More details:

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

1-(4-Chlorophenyl)-3-azabicyclo[3.1.0]hexane [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-azabicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-azabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane, 1-(4-chlorophenyl)- [ACD/Index Name]
1-(4-Chloro-phenyl)-3-aza-bicyclo[3.1.0]hexane
67644-29-5 [RN]
83213-68-7 [RN]
83213-69-8 [RN]
MFCD17009994

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 284.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.0±22.6 °C
    Index of Refraction: 1.612
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.41
    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: 51.7±3.0 dyne/cm
    Molar Volume: 154.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.00514 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):  1262
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-007  atm-m3/mole
   Group Method:   6.89E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.989E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -4.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4428
   Biowin2 (Non-Linear Model)     :   0.0855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3475
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4254
 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):  0.685 Pa (0.00514 mm Hg)
  Log Koa (Koawin est  ): 7.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-006 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000158 
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3955 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000254 (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 = 1.626 (BCF = 42.28)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.183E+005  hours   (4928 days)
    Half-Life from Model Lake :  1.29E+006  hours   (5.376E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0386          3.27         1000       
   Water     14.5            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.346           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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