ChemSpider 2D Image | N-{2-[2-(4-Allyl-2-methoxyphenoxy)ethoxy]ethyl}-1-butanamine | C18H29NO3

N-{2-[2-(4-Allyl-2-methoxyphenoxy)ethoxy]ethyl}-1-butanamine

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID2144703

More details:






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

1-Butanamine, N-[2-[2-[2-methoxy-4-(2-propen-1-yl)phenoxy]ethoxy]ethyl]- [ACD/Index Name]
N-{2-[2-(4-Allyl-2-methoxyphenoxy)ethoxy]ethyl}-1-butanamin [German] [ACD/IUPAC Name]
N-{2-[2-(4-Allyl-2-methoxyphenoxy)ethoxy]ethyl}-1-butanamine [ACD/IUPAC Name]
N-{2-[2-(4-Allyl-2-méthoxyphénoxy)éthoxy]éthyl}-1-butanamine [French] [ACD/IUPAC Name]
BUTYL(2-{2-[2-METHOXY-4-(PROP-2-EN-1-YL)PHENOXY]ETHOXY}ETHYL)AMINE

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

BIM-0034180.P001 [DBID]
CBMicro_034074 [DBID]
MLS000533332 [DBID]
SMR000140770 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 409.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 180.3±18.2 °C
Index of Refraction: 1.496
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 13.82
Polar Surface Area: 40 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 312.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  75.88
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.850E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8346
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5570
   Biowin6 (MITI Non-Linear Model):   0.3254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1230 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3747
      Log Koc:  3.574 

 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 = 2.161 (BCF = 145)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+006  hours   (1.435E+005 days)
    Half-Life from Model Lake : 3.758E+007  hours   (1.566E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00219         1.2          1000       
   Water     11.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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