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Search term: MF = 'C_{20}H_{37}NO_{4}'
ChemSpider 2D Image | MFCD01098395 | C20H37NO4

MFCD01098395

  • Molecular FormulaC20H37NO4
  • Average mass355.512 Da
  • Monoisotopic mass355.272247 Da
  • ChemSpider ID17945887

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-[(2-Hydroxyethyl)(tetradecyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(2-Hydroxyethyl)(tetradecyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(2-hydroxyethyl)tetradecylamino]-4-oxo-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(2-hydroxyéthyl)(tétradécyl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
MFCD01098395
(2Z)-3-[N-(2-hydroxyethyl)-N-tetradecylcarbamoyl]prop-2-enoic acid
4-((2-HYDROXYETHYL)(TETRADECYL)AMINO)-4-OXO-2-BUTENOIC ACID

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 278.5±25.9 °C
Index of Refraction: 1.494
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 16.57
ACD/KOC (pH 5.5): 52.01
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 78 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 348.8±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 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):  0.12
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0332 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -13.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1283
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1822  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3243  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8774
   Biowin6 (MITI Non-Linear Model):   0.8588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4332
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 19.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  7.06E+006 
   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 =  52.8698 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.8008 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.386 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  541.7
      Log Koc:  2.734 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+012  hours   (1.79E+011 days)
    Half-Life from Model Lake : 4.686E+013  hours   (1.952E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       3.91e-005       4.78         1000       
   Water     9.45            360          1000       
   Soil      61.7            720          1000       
   Sediment  28.9            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

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