ChemSpider 2D Image | CHEMBRDG-BB 5535613 | C17H29NO2

CHEMBRDG-BB 5535613

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID1510922

More details:






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

1-Hexanamine, N-butyl-6-(4-methoxyphenoxy)- [ACD/Index Name]
418773-78-1 [RN]
CHEMBRDG-BB 5535613
N-Butyl-6-(4-methoxyphenoxy)-1-hexanamin [German] [ACD/IUPAC Name]
N-Butyl-6-(4-methoxyphenoxy)-1-hexanamine [ACD/IUPAC Name]
N-Butyl-6-(4-méthoxyphénoxy)-1-hexanamine [French] [ACD/IUPAC Name]
BUTYL[6-(4-METHOXYPHENOXY)HEXYL]AMINE
N-butyl-6-(4-methoxyphenoxy)hexan-1-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 394.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 172.0±11.8 °C
Index of Refraction: 1.488
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.09
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.21
Polar Surface Area: 30 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 294.8±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-005  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  7.568
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-008  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.101E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -5.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1406
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9112  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7830
   Biowin6 (MITI Non-Linear Model):   0.7694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7447
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0102 Pa (7.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.0176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7958 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.155E+004
      Log Koc:  4.334 

 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 = 2.210 (BCF = 162.3)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        420  hours   (17.5 days)
    Half-Life from Model Lake :       4721  hours   (196.7 days)

 Removal In Wastewater Treatment:
    Total removal:              80.09  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           2.11         1000       
   Water     17.4            360          1000       
   Soil      58.9            720          1000       
   Sediment  23.5            3.24e+003    0          
     Persistence Time: 590 hr




                    

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