ChemSpider 2D Image | DIHYDROXYETHYL STEARAMINE OXIDE | C22H47NO3

DIHYDROXYETHYL STEARAMINE OXIDE

  • Molecular FormulaC22H47NO3
  • Average mass373.613 Da
  • Monoisotopic mass373.355591 Da
  • ChemSpider ID10739491

More details:

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

14048-77-2 [RN]
2-[(2-Hydroxyethyl)(octadecyl)nitroryl]ethanol [ACD/IUPAC Name]
2-[(2-Hydroxyethyl)(octadecyl)nitroryl]ethanol [German] [ACD/IUPAC Name]
2-[(2-Hydroxyéthyl)(octadécyl)nitroryl]éthanol [French] [ACD/IUPAC Name]
DIHYDROXYETHYL STEARAMINE OXIDE
Ethanol, 2-[(2-hydroxyethyl)octadecylnitroryl]- [ACD/Index Name]
2-HYDROXY-N-(2-HYDROXYETHYL)-N-OCTADECYLETHANAMINE OXIDE
Ethanol,2,2'-(octadecyloxidoimino)bis-
N,N-bis(2-hydroxyethyl)octadecan-1-amine oxide

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

G67739LV1T [DBID]
UNII:G67739LV1T [DBID]
UNII-G67739LV1T [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: 4
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 2860.50
ACD/KOC (pH 5.5): 9540.04
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3818.00
ACD/KOC (pH 7.4): 12733.38
Polar Surface Area: 58 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-019  (Modified Grain method)
    Subcooled liquid VP: 9.51E-017 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):  2.565
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059131 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9951
   Biowin2 (Non-Linear Model)     :   0.8542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8352  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9488
   Biowin6 (MITI Non-Linear Model):   0.9531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8124
 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):  1.27E-014 Pa (9.51E-017 mm Hg)
  Log Koa (Koawin est  ): 20.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+008 
       Octanol/air (Koa) model:  3.33E+007 
   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 =  62.8856 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9024
      Log Koc:  3.955 

 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: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+015  hours   (4.254E+013 days)
    Half-Life from Model Lake : 1.114E+016  hours   (4.641E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.169           4.08         1000       
   Water     19.4            360          1000       
   Soil      78.8            720          1000       
   Sediment  1.58            3.24e+003    0          
     Persistence Time: 612 hr

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