Found 1506 results

Search term: MF = 'C_{16}H_{14}ClN'
ChemSpider 2D Image | 1-(3-Chloro-5H-dibenzo[a,d][7]annulen-5-yl)methanamine | C16H14ClN

1-(3-Chloro-5H-dibenzo[a,d][7]annulen-5-yl)methanamine

  • Molecular FormulaC16H14ClN
  • Average mass255.742 Da
  • Monoisotopic mass255.081482 Da
  • ChemSpider ID3769033

More details:

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

1-(3-Chlor-5H-dibenzo[a,d][7]annulen-5-yl)methanamin [German] [ACD/IUPAC Name]
1-(3-Chloro-5H-dibenzo[a,d][7]annulen-5-yl)methanamine [ACD/IUPAC Name]
1-(3-Chloro-5H-dibenzo[a,d][7]annulén-5-yl)méthanamine [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cycloheptene-5-methanamine, 3-chloro- [ACD/Index Name]
(2-chloro-11H-dibenzo[1,3-e:1',2'-f][7]annulen-11-yl)methanamine
(3-chloro-5H-dibenzo[a,d]cyclohepten-5-yl)methylamine
[(11S)-2-chloro-11H-dibenzo[1,3-e:1',2'-f][7]annulen-11-yl]methanamine
380635-96-1 [RN]
AC1NDI4Q
AGN-PC-0JWMXH
More...

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

AE-641/06348040 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 247.7±16.8 °C
    Index of Refraction: 1.627
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.47
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 9.98
    ACD/KOC (pH 7.4): 48.65
    Polar Surface Area: 26 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 213.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-006  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  72.67
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.268 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 :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7229
   Biowin2 (Non-Linear Model)     :   0.3124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0891
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1940
 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):  0.00804 Pa (6.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.000471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.0363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.9196 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.295830 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.072 Min
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.058E+004
      Log Koc:  4.957 

 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 = 2.445 (BCF = 278.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5965  hours   (248.6 days)
    Half-Life from Model Lake : 6.521E+004  hours   (2717 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0135          0.314        1000       
   Water     16.8            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  4.9             8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement