Found 49 results

Search term: MF = 'C_{22}H_{41}NO_{5}'
ChemSpider 2D Image | 1-({2-[(2-Ethylhexanoyl)oxy]propanoyl}amino)-2-propanyl 2-ethylhexanoate | C22H41NO5

1-({2-[(2-Ethylhexanoyl)oxy]propanoyl}amino)-2-propanyl 2-ethylhexanoate

  • Molecular FormulaC22H41NO5
  • Average mass399.565 Da
  • Monoisotopic mass399.298462 Da
  • ChemSpider ID194567

More details:

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

1-({2-[(2-Ethylhexanoyl)oxy]propanoyl}amino)-2-propanyl 2-ethylhexanoate [ACD/IUPAC Name]
1-({2-[(2-Ethylhexanoyl)oxy]propanoyl}amino)-2-propanyl-2-ethylhexanoat [German] [ACD/IUPAC Name]
2-Éthylhexanoate de 1-({2-[(2-éthylhexanoyl)oxy]propanoyl}amino)-2-propanyle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-ethyl-, 2-[[2-[(2-ethyl-1-oxohexyl)oxy]-1-oxopropyl]amino]-1-methylethyl ester [ACD/Index Name]
1-({2-[(2-ETHYLHEXANOYL)OXY]PROPANOYL}AMINO)PROPAN-2-YL 2-ETHYLHEXANOATE
1-[2-(2-ethylhexanoyloxy)propanoylamino]propan-2-yl 2-ethylhexanoate
1-{2-[(2-ETHYLHEXANOYL)OXY]PROPANAMIDO}PROPAN-2-YL 2-ETHYLHEXANOATE
6288-29-5 [RN]
6949-47-9 [RN]

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

NSC12082 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 516.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.3±25.9 °C
Index of Refraction: 1.459
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15698.84
ACD/KOC (pH 5.5): 35074.31
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15698.82
ACD/KOC (pH 7.4): 35074.27
Polar Surface Area: 82 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 406.1±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-007 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):  0.02518
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3327
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1391  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4727  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5820
   Biowin6 (MITI Non-Linear Model):   0.5870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9305
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  79.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7901 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.383E+004
      Log Koc:  4.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.464E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.914  years  
  Kb Half-Life at pH 7:      89.138  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.887 (BCF = 771.4)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+007  hours   (7.057E+005 days)
    Half-Life from Model Lake : 1.848E+008  hours   (7.699E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.0036          8.62         1000       
   Water     6.26            360          1000       
   Soil      50.7            720          1000       
   Sediment  43.1            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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