ChemSpider 2D Image | (1R)-1-(3,4-Dimethoxyphenyl)-N-(2-furylmethyl)-3-buten-1-aminium | C17H22NO3

(1R)-1-(3,4-Dimethoxyphenyl)-N-(2-furylmethyl)-3-buten-1-aminium

  • Molecular FormulaC17H22NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5318138

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(3,4-Dimethoxyphenyl)-N-(2-furylmethyl)-3-buten-1-aminium [ACD/IUPAC Name]
(1R)-1-(3,4-Dimethoxyphenyl)-N-(2-furylmethyl)-3-buten-1-aminium [German] [ACD/IUPAC Name]
(1R)-1-(3,4-Diméthoxyphényl)-N-(2-furylméthyl)-3-butén-1-aminium [French] [ACD/IUPAC Name]
2-Furanmethanaminium, N-[(1R)-1-(3,4-dimethoxyphenyl)-3-buten-1-yl]- [ACD/Index Name]
435342-09-9 [RN]

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

ZINC00300122 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  145.7
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -7.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0284
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3336
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4689
 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):  0.00599 Pa (4.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.0301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.7529 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.762 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.583E+004
      Log Koc:  4.554 

 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 = 2.011 (BCF = 102.6)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+006  hours   (6.266E+004 days)
    Half-Life from Model Lake :  1.64E+007  hours   (6.835E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00445         0.92         1000       
   Water     12.3            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.933           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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