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Search term: 78998 (Found by CSID)
ChemSpider 2D Image | Pentadecanenitrile | C15H29N

Pentadecanenitrile

  • Molecular FormulaC15H29N
  • Average mass223.398 Da
  • Monoisotopic mass223.229996 Da
  • ChemSpider ID78998

More details:

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

18300-91-9 [RN]
242-184-7 [EINECS]
Pentadecanenitrile [ACD/Index Name] [ACD/IUPAC Name]
Pentadécanenitrile [French] [ACD/IUPAC Name]
Pentadecannitril [German] [ACD/IUPAC Name]
tetradecyl cyanide
[18300-91-9] [RN]
18145-84-1 [RN]
98%
MFCD00019849
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 320.2±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 127.5±5.4 °C
Index of Refraction: 1.443
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75615.80
ACD/KOC (pH 5.5): 108066.46
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75615.80
ACD/KOC (pH 7.4): 108066.46
Polar Surface Area: 24 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 269.5±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.000626 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):  0.08429
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-003  atm-m3/mole
   Group Method:   2.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.800E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -1.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0566
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7620
   Biowin6 (MITI Non-Linear Model):   0.8714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7767
 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):  0.0835 Pa (0.000626 mm Hg)
  Log Koa (Koawin est  ): 7.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  8.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.000684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8027 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 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 = 2.604 (BCF = 401.7)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.891  hours
    Half-Life from Model Lake :        146  hours   (6.082 days)

 Removal In Wastewater Treatment:
    Total removal:              93.12  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.33  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.796           16.2         1000       
   Water     5.74            360          1000       
   Soil      37.3            720          1000       
   Sediment  56.1            3.24e+003    0          
     Persistence Time: 928 hr

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