ChemSpider 2D Image | MFCD00029792 | C16H29NO3

MFCD00029792

  • Molecular FormulaC16H29NO3
  • Average mass283.406 Da
  • Monoisotopic mass283.214752 Da
  • ChemSpider ID4721470
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-(Dodecylamino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-(Dodecylamino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
100581-97-3 [RN]
2-Butenoic acid, 4-(dodecylamino)-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-(dodécylamino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
MFCD00029792
N-DODECYLMALEAMIC ACID
(2E)-3-(N-dodecylcarbamoyl)prop-2-enoic acid
3-(DODECYLCARBAMOYL)PROP-2-ENOIC ACID
4-(dodecylamino)-4-oxoisocrotonic acid
More...

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

NSC 68846 [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: 463.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.4±6.0 kJ/mol
Flash Point: 234.0±26.5 °C
Index of Refraction: 1.480
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 21.30
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 66 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 286.8±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.4935
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.869E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1816  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2989  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7331
   Biowin6 (MITI Non-Linear Model):   0.7623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1965
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6727 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  32.6037 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.937 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): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1189
      Log Koc:  3.075 

 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: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.195E+008  hours   (2.998E+007 days)
    Half-Life from Model Lake : 7.849E+009  hours   (3.27E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       9.17e-005       7.9          1000       
   Water     11.1            360          1000       
   Soil      67.1            720          1000       
   Sediment  21.8            3.24e+003    0          
     Persistence Time: 980 hr




                    

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