ChemSpider 2D Image | Mirataine BET-O | C25H48N2O3

Mirataine BET-O

  • Molecular FormulaC25H48N2O3
  • Average mass424.660 Da
  • Monoisotopic mass424.366486 Da
  • ChemSpider ID4941182
  • Double-bond stereo - Double-bond stereo


More details:






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

(Dimethyl{3-[(9Z)-9-octadecenoylamino]propyl}ammonio)acetat [German] [ACD/IUPAC Name]
(Dimethyl{3-[(9Z)-9-octadecenoylamino]propyl}ammonio)acetate [ACD/IUPAC Name]
(Diméthyl{3-[(9Z)-9-octadecenoylamino]propyl}ammonio)acétate [French] [ACD/IUPAC Name]
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecen-1-yl]amino]-, inner salt [ACD/Index Name]
25054-76-6 [RN]
Mirataine BET-O
Oleamidopropyl βine
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-(((9Z)-1-oxo-9-octadecenyl)amino)-, inner salt
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-((1-oxo-9-octadecenyl)amino)-, hydroxide, inner salt, (Z)-
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-((1-oxooctadecenyl)amino)-, hydroxide, inner salt
More...

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

UK7B5M6P8Q [DBID]
UNII:UK7B5M6P8Q [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 77.43
ACD/KOC (pH 5.5): 1159.35
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 77.44
ACD/KOC (pH 7.4): 1159.51
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-017  (Modified Grain method)
    Subcooled liquid VP: 3.82E-014 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):  2.551
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.325E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -17.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9362
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8672  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6474
   Biowin6 (MITI Non-Linear Model):   0.5887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2184
 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):  5.09E-012 Pa (3.82E-014 mm Hg)
  Log Koa (Koawin est  ): 21.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+005 
       Octanol/air (Koa) model:  5.3E+008 
   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 = 109.9447 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 117.5447 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.167 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.206E+005
      Log Koc:  5.081 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.054E+016  hours   (1.689E+015 days)
    Half-Life from Model Lake : 4.422E+017  hours   (1.843E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       3.06e-005       1.11         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.613           3.24e+003    0          
     Persistence Time: 783 hr




                    

Click to predict properties on the Chemicalize site






Advertisement