ChemSpider 2D Image | ADMB | C20H34N2O2

ADMB

  • Molecular FormulaC20H34N2O2
  • Average mass334.496 Da
  • Monoisotopic mass334.262024 Da
  • ChemSpider ID1954

More details:

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

103955-90-4 [RN]
3-(N-Acetylamino)-5-(N-decyl-N-methylamino)benzyl alcohol
Acetamide, N-[3-(decylmethylamino)-5-(hydroxymethyl)phenyl]- [ACD/Index Name]
ADMB
MFCD00132953 [MDL number]
N-{3-[Decyl(methyl)amino]-5-(hydroxymethyl)phenyl}acetamid [German] [ACD/IUPAC Name]
N-{3-[Decyl(methyl)amino]-5-(hydroxymethyl)phenyl}acetamide [ACD/IUPAC Name]
N-{3-[Décyl(méthyl)amino]-5-(hydroxyméthyl)phényl}acétamide [French] [ACD/IUPAC Name]
1095588-70-7 [RN]
3- -5- BENZYLALCOHOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4813_SIGMA [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: 536.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3296.58
ACD/KOC (pH 5.5): 10385.40
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4660.93
ACD/KOC (pH 7.4): 14683.56
Polar Surface Area: 53 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 322.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.88E-010 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):  0.6358
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0232 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.8440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.1277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2900
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 16.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  7.13E+003 
   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 = 226.6673 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  2602
      Log Koc:  3.415 

 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 = 1.330 (BCF = 21.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+010  hours   (8.8E+008 days)
    Half-Life from Model Lake : 2.304E+011  hours   (9.6E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00206         1.13         1000       
   Water     9.32            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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