ChemSpider 2D Image | CHEMBRDG-BB 5571738 | C16H27NO

CHEMBRDG-BB 5571738

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID1510934

More details:

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

1-Hexanamine, N-butyl-6-phenoxy- [ACD/Index Name]
418790-22-4 [RN]
CHEMBRDG-BB 5571738
N-Butyl-6-phenoxy-1-hexanamin [German] [ACD/IUPAC Name]
N-Butyl-6-phenoxy-1-hexanamine [ACD/IUPAC Name]
N-Butyl-6-phénoxy-1-hexanamine [French] [ACD/IUPAC Name]
BUTYL(6-PHENOXYHEXYL)AMINE
BUTYL(6-PHENOXYHEXYL)AMINE|BUTYL(6-PHENOXYHEXYL)AMINE
N-butyl-6-phenoxyhexan-1-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 357.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 155.2±12.6 °C
Index of Refraction: 1.489
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.57
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.84
Polar Surface Area: 21 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 270.8±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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):  13.1
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-007  atm-m3/mole
   Group Method:   2.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -4.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1511
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9347  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6849
   Biowin6 (MITI Non-Linear Model):   0.7005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7690
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 9.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  0.000865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.0647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8690 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.028E+004
      Log Koc:  4.481 

 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 = 2.148 (BCF = 140.7)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      323.8  hours   (13.49 days)
    Half-Life from Model Lake :       3665  hours   (152.7 days)

 Removal In Wastewater Treatment:
    Total removal:              77.71  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.01  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            2.07         1000       
   Water     18.2            360          1000       
   Soil      60.9            720          1000       
   Sediment  20.8            3.24e+003    0          
     Persistence Time: 570 hr

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