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Search term: MF = 'C_{20}H_{37}NO_{4}'
ChemSpider 2D Image | (2E)-2-(Hexadecylimino)succinic acid | C20H37NO4

(2E)-2-(Hexadecylimino)succinic acid

  • Molecular FormulaC20H37NO4
  • Average mass355.512 Da
  • Monoisotopic mass355.272247 Da
  • ChemSpider ID208650

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Hexadecylimino)bernsteinsäure [German] [ACD/IUPAC Name]
(2E)-2-(Hexadecylimino)succinic acid [ACD/IUPAC Name]
Acide (2E)-2-(hexadécylimino)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(hexadecylimino)-, (2E)- [ACD/Index Name]
2-hexadecyliminobutanedioic acid
6339-77-1 [RN]
720-82-1 [RN]
PROPANAMIDE,2-AMINO-N-2-NAPHTHALENYL-, (2S)-

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

NSC43393 [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: 511.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.6±6.0 kJ/mol
Flash Point: 262.9±30.7 °C
Index of Refraction: 1.493
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 52.97
ACD/KOC (pH 5.5): 60.85
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 46.60
ACD/KOC (pH 7.4): 53.52
Polar Surface Area: 87 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 347.5±7.0 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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-008 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):  0.00426
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.435E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -7.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4411  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3750  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8079
   Biowin6 (MITI Non-Linear Model):   0.8058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2282
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7362 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.961E+005
      Log Koc:  5.292 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+006  hours   (9.236E+004 days)
    Half-Life from Model Lake : 2.418E+007  hours   (1.008E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.135           11.3         1000       
   Water     5               208          1000       
   Soil      40.3            416          1000       
   Sediment  54.5            1.87e+003    0          
     Persistence Time: 835 hr

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