ChemSpider 2D Image | 1,3-Hexadiyn-1-ylbenzene | C12H10

1,3-Hexadiyn-1-ylbenzene

  • Molecular FormulaC12H10
  • Average mass154.208 Da
  • Monoisotopic mass154.078247 Da
  • ChemSpider ID4478225

More details:






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

1,3-Hexadiin-1-ylbenzol [German] [ACD/IUPAC Name]
1,3-Hexadiyn-1-ylbenzene [ACD/IUPAC Name]
1,3-Hexadiyn-1-ylbenzène [French] [ACD/IUPAC Name]
Benzene, 1,3-hexadiyn-1-yl- [ACD/Index Name]
10508-66-4 [RN]
1-Phenyl-1,3-hexadiyne
Neocapillene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 259.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.7±0.8 kJ/mol
Flash Point: 100.6±14.0 °C
Index of Refraction: 1.565
Molar Refractivity: 50.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1521.25
ACD/KOC (pH 5.5): 6598.08
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1521.25
ACD/KOC (pH 7.4): 6598.08
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 155.3±5.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00686  (Modified Grain method)
    Subcooled liquid VP: 0.0201 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):  22.99
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.055E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -1.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.9320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3443
   Biowin6 (MITI Non-Linear Model):   0.2939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5852
     BioHC Half-Life (days)     :   3.8481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 5.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  9.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  7.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3213 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5992
      Log Koc:  3.778 

 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 = 2.456 (BCF = 285.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000835 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.138  hours
    Half-Life from Model Lake :      127.4  hours   (5.31 days)

 Removal In Wastewater Treatment:
    Total removal:              48.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    31.25  percent
    Total to Air:               17.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.55            3.53         1000       
   Water     16.4            360          1000       
   Soil      80.4            720          1000       
   Sediment  2.6             3.24e+003    0          
     Persistence Time: 418 hr




                    

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