ChemSpider 2D Image | (3-Chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylbenzyl)methanaminium | C18H23ClNO2

(3-Chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylbenzyl)methanaminium

  • Molecular FormulaC18H23ClNO2
  • Average mass320.833 Da
  • Monoisotopic mass320.141174 Da
  • ChemSpider ID5704893

  • Charge - Charge

More details:

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

(3-Chlor-4-ethoxy-5-methoxyphenyl)-N-(4-methylbenzyl)methanaminium [German] [ACD/IUPAC Name]
(3-Chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylbenzyl)methanaminium [ACD/IUPAC Name]
(3-Chloro-4-éthoxy-5-méthoxyphényl)-N-(4-méthylbenzyl)méthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, 3-chloro-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]- [ACD/Index Name]

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

ZINC04841255 [DBID]

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

Density:
Boiling Point: 424.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 25.84
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 326.57
ACD/KOC (pH 7.4): 1302.83
Polar Surface Area: 35 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-007  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  11.94
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -7.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8852
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1191  (months      )
   Biowin4 (Primary Survey Model) :   3.3499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1250
 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):  0.000849 Pa (6.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2277 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.539E+004
      Log Koc:  4.743 

 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 = 2.820 (BCF = 660.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+006  hours   (1.059E+005 days)
    Half-Life from Model Lake : 2.772E+007  hours   (1.155E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00199         2.03         1000       
   Water     7.67            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  8.91            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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