ChemSpider 2D Image | Tetradecyl dimethylcarbamate | C17H35NO2

Tetradecyl dimethylcarbamate

  • Molecular FormulaC17H35NO2
  • Average mass285.465 Da
  • Monoisotopic mass285.266785 Da
  • ChemSpider ID200597

More details:

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

Carbamic acid, N,N-dimethyl-, tetradecyl ester [ACD/Index Name]
Diméthylcarbamate de tétradécyle [French] [ACD/IUPAC Name]
Tetradecyl dimethylcarbamate [ACD/IUPAC Name]
Tetradecyl-dimethylcarbamat [German] [ACD/IUPAC Name]
5461-76-7 [RN]
6320-18-9 [RN]
TETRADECYL N,N-DIMETHYLCARBAMATE

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

NSC25051 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 358.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.6±18.7 °C
Index of Refraction: 1.452
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 154381.69
ACD/KOC (pH 5.5): 180124.91
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 154381.69
ACD/KOC (pH 7.4): 180124.91
Polar Surface Area: 30 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 319.9±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000271 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):  0.02565
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -3.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7996
   Biowin2 (Non-Linear Model)     :   0.8591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8199  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4630
   Biowin6 (MITI Non-Linear Model):   0.5854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6175
 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):  0.0361 Pa (0.000271 mm Hg)
  Log Koa (Koawin est  ): 10.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-005 
       Octanol/air (Koa) model:  0.00445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00299 
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1140 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.144E+004
      Log Koc:  4.498 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.972E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.114E+010  years  
  Kb Half-Life at pH 7: 1.114E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.997 (BCF = 993.6)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      132.1  hours   (5.502 days)
    Half-Life from Model Lake :       1582  hours   (65.93 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.339           9.47         1000       
   Water     4.55            360          1000       
   Soil      29.7            720          1000       
   Sediment  65.4            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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