ChemSpider 2D Image | (2E)-4-(Cyclododecylamino)-4-oxo-2-butenoic acid | C16H27NO3

(2E)-4-(Cyclododecylamino)-4-oxo-2-butenoic acid

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID4736417

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-(Cyclododecylamino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-(Cyclododecylamino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-(cyclododecylamino)-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-(cyclododécylamino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
3-(CYCLODODECYLCARBAMOYL)PROP-2-ENOIC ACID
4-(CYCLODODECYLAMINO)-4-OXOBUT-2-ENOIC ACID
53616-15-2 [RN]
53933-04-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 252.4±26.5 °C
Index of Refraction: 1.507
Molar Refractivity: 79.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.91
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 266.6±5.0 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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.7305
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1443.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8877  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4246
   Biowin6 (MITI Non-Linear Model):   0.2596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9728
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 15.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5061 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.4371 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.098 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): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.7
      Log Koc:  2.387 

 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: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+009  hours   (6.787E+007 days)
    Half-Life from Model Lake : 1.777E+010  hours   (7.403E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       7.64e-005       6.21         1000       
   Water     12.3            360          1000       
   Soil      71.4            720          1000       
   Sediment  16.3            3.24e+003    0          
     Persistence Time: 922 hr

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