ChemSpider 2D Image | 2-Chloro-N-[2-(3,4,5-trimethoxyphenyl)ethyl]ethanamine | C13H20ClNO3

2-Chloro-N-[2-(3,4,5-trimethoxyphenyl)ethyl]ethanamine

  • Molecular FormulaC13H20ClNO3
  • Average mass273.756 Da
  • Monoisotopic mass273.113159 Da
  • ChemSpider ID370487

More details:






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

2-Chlor-N-[2-(3,4,5-trimethoxyphenyl)ethyl]ethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(3,4,5-trimethoxyphenyl)ethyl]ethanamine [ACD/IUPAC Name]
2-Chloro-N-[2-(3,4,5-triméthoxyphényl)éthyl]éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, N-(2-chloroethyl)-3,4,5-trimethoxy- [ACD/Index Name]
15257-73-5 [RN]

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

NSC101607 [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: 374.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.1±27.9 °C
Index of Refraction: 1.506
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 52.11
Polar Surface Area: 40 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 247.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  3085
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1101
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1962  (months      )
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6280
   Biowin6 (MITI Non-Linear Model):   0.2951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0594
 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):  0.0122 Pa (9.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00878 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8852 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5588
      Log Koc:  3.747 

 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 = 0.886 (BCF = 7.692)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.54E+005  hours   (6417 days)
    Half-Life from Model Lake :  1.68E+006  hours   (7.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0237          1.18         1000       
   Water     25              1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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