ChemSpider 2D Image | Norcapillene | C11H8

Norcapillene

  • Molecular FormulaC11H8
  • Average mass140.181 Da
  • Monoisotopic mass140.062607 Da
  • ChemSpider ID9158773

More details:

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

1,3-Pentadiin-1-ylbenzol [German] [ACD/IUPAC Name]
1,3-Pentadiyn-1-ylbenzene [ACD/IUPAC Name]
1,3-Pentadiyn-1-ylbenzène [French] [ACD/IUPAC Name]
Benzene, 1,3-pentadiyn-1-yl- [ACD/Index Name]
Norcapillene
"PENTA-1,3-DIYN-1-YLBENZENE"
(E)-1-phenyl-1,3-pentadiyne
(Penta-1,3-diyn-1-yl)benzene
4009-22-7 [RN]
Benzene, 1,3-pentadiynyl- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 242.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.0±0.8 kJ/mol
Flash Point: 89.0±14.0 °C
Index of Refraction: 1.576
Molar Refractivity: 45.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 825.46
ACD/KOC (pH 5.5): 4259.63
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 825.46
ACD/KOC (pH 7.4): 4259.63
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 138.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0216  (Modified Grain method)
    Subcooled liquid VP: 0.0496 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):  69.45
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -1.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3366
   Biowin6 (MITI Non-Linear Model):   0.2888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5188
     BioHC Half-Life (days)     :   3.3025

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.61 Pa (0.0496 mm Hg)
  Log Koa (Koawin est  ): 5.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-007 
       Octanol/air (Koa) model:  3.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  3.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3560 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.799 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): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 2.077 (BCF = 119.5)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.31  hours
    Half-Life from Model Lake :      124.5  hours   (5.187 days)

 Removal In Wastewater Treatment:
    Total removal:              32.58  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    14.12  percent
    Total to Air:               18.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.591           3.58         1000       
   Water     17.7            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.987           3.24e+003    0          
     Persistence Time: 400 hr

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