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Search term: MF = 'C_{29}H_{44}N_{2}O_{3}'
ChemSpider 2D Image | MFCD00025263 | C29H44N2O3

MFCD00025263

  • Molecular FormulaC29H44N2O3
  • Average mass468.671 Da
  • Monoisotopic mass468.335205 Da
  • ChemSpider ID3829269

More details:

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

4'-AMINO-3-HEXADECYLOXY-2'-HYDROXYBENZANILIDE
Benzamide, N-(4-amino-2-hydroxyphenyl)-3-(hexadecyloxy)- [ACD/Index Name]
MFCD00025263
N-(4-Amino-2-hydroxyphenyl)-3-(hexadecyloxy)benzamid [German] [ACD/IUPAC Name]
N-(4-Amino-2-hydroxyphenyl)-3-(hexadecyloxy)benzamide [ACD/IUPAC Name]
N-(4-Amino-2-hydroxyphényl)-3-(hexadécyloxy)benzamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 297.8±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 8.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1629372.50
ACD/LogD (pH 7.4): 9.04
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1965011.13
Polar Surface Area: 85 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 440.6±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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.71E-013 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):  2.119e-005
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3546e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.8946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3454
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4263
 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):  2.28E-011 Pa (1.71E-013 mm Hg)
  Log Koa (Koawin est  ): 23.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  3.62E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.4413 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.728E+006
      Log Koc:  6.828 

 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 = 0.501 (BCF = 3.172)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.815E+012  hours   (2.839E+011 days)
    Half-Life from Model Lake : 7.434E+013  hours   (3.098E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00468         1.12         1000       
   Water     1.67            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  61.5            8.1e+003     0          
     Persistence Time: 3.76e+003 hr

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