ChemSpider 2D Image | 1-Azidododecane | C12H25N3

1-Azidododecane

  • Molecular FormulaC12H25N3
  • Average mass211.347 Da
  • Monoisotopic mass211.204849 Da
  • ChemSpider ID9173510

More details:

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

1-Azidododecan [German] [ACD/IUPAC Name]
1-Azidododecane [ACD/IUPAC Name]
1-Azidododécane [French] [ACD/IUPAC Name]
Dodecane, 1-azido- [ACD/Index Name]
13733-78-3 [RN]
dodecylazide
MFCD18351855

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17921.17
ACD/KOC (pH 5.5): 38560.87
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17921.17
ACD/KOC (pH 7.4): 38560.87
Polar Surface Area: 12 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-009  (Modified Grain method)
    Subcooled liquid VP: 3.54E-007 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):  1.941e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.041E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7549
   Biowin2 (Non-Linear Model)     :   0.8626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0282  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6151
   Biowin6 (MITI Non-Linear Model):   0.8012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2870
 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):  4.72E-005 Pa (3.54E-007 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1824 E-12 cm3/molecule-sec
      Half-Life =     0.705 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  323.8
      Log Koc:  2.510 

 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 = 1.850 (BCF = 70.79)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+005  hours   (2.043E+004 days)
    Half-Life from Model Lake : 5.349E+006  hours   (2.229E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.148           16.9         1000       
   Water     39.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 554 hr

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