ChemSpider 2D Image | MFCD00001947 | C18H35N

MFCD00001947

  • Molecular FormulaC18H35N
  • Average mass265.477 Da
  • Monoisotopic mass265.276947 Da
  • ChemSpider ID12015

More details:

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

211-345-3 [EINECS]
638-65-3 [RN]
Heptadecyl cyanide
MFCD00001947
Octadecanenitrile [ACD/Index Name]
Octadecanonitril
Octadecanonitrile
Stearonitril [German] [ACD/IUPAC Name]
Stearonitrile [ACD/IUPAC Name]
Stéaronitrile [French] [ACD/IUPAC Name]
More...

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

AI3-06523 [DBID]
122580_ALDRICH [DBID]
AI3-14660 [DBID]
BRN 0972464 [DBID]
HSDB 5735 [DBID]
HSDB 8348 [DBID]
NSC 5541 [DBID]
NSC5541 [DBID]
QXY19Q5N5I [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 358.0±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 141.8±5.4 °C
Index of Refraction: 1.448
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 915109.31
ACD/KOC (pH 5.5): 643859.56
ACD/LogD (pH 7.4): 8.15
ACD/BCF (pH 7.4): 915109.31
ACD/KOC (pH 7.4): 643859.56
Polar Surface Area: 24 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 319.0±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-005  (Modified Grain method)
    MP  (exp database):  41 deg C
    BP  (exp database):  362 deg C
    Subcooled liquid VP: 6.84E-005 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):  0.00273
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-003  atm-m3/mole
   Group Method:   6.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.270E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -0.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0366
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7850
   Biowin6 (MITI Non-Linear Model):   0.8794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8546
 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):  0.00912 Pa (6.84E-005 mm Hg)
  Log Koa (Koawin est  ): 8.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.0086 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0419 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.069E+004
      Log Koc:  4.907 

 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 = 2.334 (BCF = 216)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.804  hours
    Half-Life from Model Lake :      156.3  hours   (6.513 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           12.8         1000       
   Water     3.81            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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