ChemSpider 2D Image | N-(Cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)ethanamine | C15H23NO3

N-(Cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)ethanamine

  • Molecular FormulaC15H23NO3
  • Average mass265.348 Da
  • Monoisotopic mass265.167786 Da
  • ChemSpider ID2308983

More details:






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

Benzeneethanamine, N-(cyclopropylmethyl)-3,4,5-trimethoxy- [ACD/Index Name]
N-(Cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(Cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(Cyclopropylméthyl)-2-(3,4,5-triméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 157.3±16.0 °C
Index of Refraction: 1.522
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 248.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  1185
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-010  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.803E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -7.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2254
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6544
   Biowin6 (MITI Non-Linear Model):   0.4813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8475
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 10.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.00628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.1344 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.727 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+004
      Log Koc:  4.022 

 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 = 1.304 (BCF = 20.12)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.178E+004  hours   (490.7 days)
    Half-Life from Model Lake : 1.286E+005  hours   (5359 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0421          0.891        1000       
   Water     21.9            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.216           8.1e+003     0          
     Persistence Time: 981 hr




                    

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