Found 2698 results

Search term: MF = 'C_{19}H_{22}ClNO_{3}'
ChemSpider 2D Image | 1-[4-(Allyloxy)-3-chloro-5-methoxyphenyl]-N-(4-methoxybenzyl)methanamine | C19H22ClNO3

1-[4-(Allyloxy)-3-chloro-5-methoxyphenyl]-N-(4-methoxybenzyl)methanamine

  • Molecular FormulaC19H22ClNO3
  • Average mass347.836 Da
  • Monoisotopic mass347.128815 Da
  • ChemSpider ID2265536

More details:

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

1-[4-(Allyloxy)-3-chlor-5-methoxyphenyl]-N-(4-methoxybenzyl)methanamin [German] [ACD/IUPAC Name]
1-[4-(Allyloxy)-3-chloro-5-methoxyphenyl]-N-(4-methoxybenzyl)methanamine [ACD/IUPAC Name]
1-[4-(Allyloxy)-3-chloro-5-méthoxyphényl]-N-(4-méthoxybenzyl)méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 3-chloro-5-methoxy-N-[(4-methoxyphenyl)methyl]-4-(2-propen-1-yloxy)- [ACD/Index Name]
(4-Allyloxy-3-chloro-5-methoxy-benzyl)-(4-methoxy-benzyl)-amine
{[3-CHLORO-5-METHOXY-4-(PROP-2-EN-1-YLOXY)PHENYL]METHYL}[(4-METHOXYPHENYL)METHYL]AMINE
1-[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]-N-(4-methoxybenzyl)methanamine
881443-17-0 [RN]
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N-(4-methoxybenzyl)amine
More...

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

AN-465/43369425 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 462.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.5±27.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 3.96
    ACD/KOC (pH 5.5): 16.64
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 186.33
    ACD/KOC (pH 7.4): 782.32
    Polar Surface Area: 40 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 303.8±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-006 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):  10.11
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4791 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.4552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3092
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 13.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  7.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7424 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.974E+005
      Log Koc:  5.295 

 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 = 2.734 (BCF = 541.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.009E+007  hours   (2.087E+006 days)
    Half-Life from Model Lake : 5.464E+008  hours   (2.277E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000152        1.4          1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  7               1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement