ChemSpider 2D Image | MFCD01104059 | C19H31NO2

MFCD01104059

  • Molecular FormulaC19H31NO2
  • Average mass305.455 Da
  • Monoisotopic mass305.235474 Da
  • ChemSpider ID269060

More details:

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

Benzamide, N-dodecyl-2-hydroxy- [ACD/Index Name]
MFCD01104059
N-Dodecyl-2-hydroxybenzamid [German] [ACD/IUPAC Name]
N-Dodecyl-2-hydroxybenzamide [ACD/IUPAC Name]
N-Dodécyl-2-hydroxybenzamide [French] [ACD/IUPAC Name]
10586-70-6 [RN]
N-dodecyl(2-hydroxyphenyl)carboxamide
SBB057128

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

NSC195348 [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: 461.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 233.1±24.0 °C
Index of Refraction: 1.510
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76703.76
ACD/KOC (pH 5.5): 109137.23
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 69663.71
ACD/KOC (pH 7.4): 99120.37
Polar Surface Area: 49 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 309.8±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.05522
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.853E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9212  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5711
   Biowin6 (MITI Non-Linear Model):   0.5759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1442
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  3.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7646 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.04E+005
      Log Koc:  5.017 

 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 = 3.115 (BCF = 1304)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.106E+004  hours   (2961 days)
    Half-Life from Model Lake : 7.754E+005  hours   (3.231E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.139           4.69         1000       
   Water     4.16            360          1000       
   Soil      32              720          1000       
   Sediment  63.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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