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Search term: MF = 'C_{27}H_{47}NO_{2}'
ChemSpider 2D Image | N-Hexadecyl-2-(4-isopropylphenoxy)acetamide | C27H47NO2

N-Hexadecyl-2-(4-isopropylphenoxy)acetamide

  • Molecular FormulaC27H47NO2
  • Average mass417.668 Da
  • Monoisotopic mass417.360687 Da
  • ChemSpider ID3707583

More details:

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

Acetamide, N-hexadecyl-2-[4-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-Hexadecyl-2-(4-isopropylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-Hexadecyl-2-(4-isopropylphenoxy)acetamide [ACD/IUPAC Name]
N-Hexadécyl-2-(4-isopropylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-HEXADECYL-2-[4-(PROPAN-2-YL)PHENOXY]ACETAMIDE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 558.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.7±28.2 °C
Index of Refraction: 1.487
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.33
ACD/LogD (pH 5.5): 9.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4689724.50
ACD/LogD (pH 7.4): 9.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4689724.50
Polar Surface Area: 38 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 450.1±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) =  9.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-009 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):  9.117e-006
       log Kow used: 9.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8387e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.86  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0539
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6064
   Biowin6 (MITI Non-Linear Model):   0.5865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1575
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3209 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.668E+006
      Log Koc:  6.824 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+004  hours   (484.1 days)
    Half-Life from Model Lake : 1.269E+005  hours   (5289 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0494          4.12         1000       
   Water     1.85            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.24e+003 hr

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