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ChemSpider 2D Image | 7-Methyl-3-octyne | C9H16

7-Methyl-3-octyne

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID125380

More details:

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

3-Octyne, 7-methyl- [ACD/Index Name]
7-Methyl-3-octin [German] [ACD/IUPAC Name]
7-Methyl-3-octyne [ACD/IUPAC Name]
7-Méthyl-3-octyne [French] [ACD/IUPAC Name]
7-Methyloct-3-yne
37050-06-9 [RN]
MFCD00041636

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

Density: 0.8±0.1 g/cm3
Boiling Point: 145.3±8.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.7±0.8 kJ/mol
Flash Point: 30.6±12.6 °C
Index of Refraction: 1.432
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.31
ACD/KOC (pH 5.5): 2080.37
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.31
ACD/KOC (pH 7.4): 2080.37
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 160.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.39
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-002  atm-m3/mole
   Group Method:   6.58E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.027E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  0.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.5465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5095
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6893
     BioHC Half-Life (days)     :   4.8900

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  772 Pa (5.79 mm Hg)
  Log Koa (Koawin est  ): 3.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-009 
       Octanol/air (Koa) model:  1.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-007 
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  1.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3839 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.4
      Log Koc:  2.894 

 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 = 2.359 (BCF = 228.4)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.0658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.147  hours
    Half-Life from Model Lake :        106  hours   (4.416 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.71  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    16.87  percent
    Total to Air:               79.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.52            7.68         1000       
   Water     37.8            360          1000       
   Soil      53.2            720          1000       
   Sediment  4.51            3.24e+003    0          
     Persistence Time: 163 hr

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