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Search term: MF = 'C_{13}H_{12}ClNO'
ChemSpider 2D Image | 1-[4-(4-Chlorophenoxy)phenyl]methanamine | C13H12ClNO

1-[4-(4-Chlorophenoxy)phenyl]methanamine

  • Molecular FormulaC13H12ClNO
  • Average mass233.693 Da
  • Monoisotopic mass233.060745 Da
  • ChemSpider ID3775163

More details:

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

1-[4-(4-Chlorophenoxy)phenyl]methanamine [ACD/IUPAC Name]
1-[4-(4-Chlorophénoxy)phényl]méthanamine [French] [ACD/IUPAC Name]
1-[4-(4-Chlorphenoxy)phenyl]methanamin [German] [ACD/IUPAC Name]
Benzenemethanamine, 4-(4-chlorophenoxy)- [ACD/Index Name]
[4-(4-chlorophenoxy)phenyl]methanamine
[4-(4-Chlorophenoxy)Phenyl]Methanamine Hydrochloride
[4-(4-CHLOROPHENOXY)PHENYL]METHYLAMINE
[4-(4-CHLOROPHENOXY)PHENYL]METHYLAMINEHYDROCHLORIDE
[774525-83-6] [RN]
262862-71-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02089410 [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: 348.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.7±23.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 1.40
    ACD/KOC (pH 7.4): 14.40
    Polar Surface Area: 35 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 192.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  178.5
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.7375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2616
   Biowin6 (MITI Non-Linear Model):   0.0714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0183
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 10.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6639 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9781
      Log Koc:  3.990 

 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 = 2.203 (BCF = 159.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.032E+004  hours   (3763 days)
    Half-Life from Model Lake : 9.854E+005  hours   (4.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0575          7.2          1000       
   Water     12.5            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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