ChemSpider 2D Image | 5-Ethynyl-1,2,3,4-tetrahydronaphthalene | C12H12

5-Ethynyl-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID15525202

More details:

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

5-Ethinyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
5-Éthynyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
5-Ethynyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
Naphthalene, 5-ethynyl-1,2,3,4-tetrahydro- [ACD/Index Name]
1343822-36-5 [RN]
MFCD17281923

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 105.4±18.4 °C
Index of Refraction: 1.567
Molar Refractivity: 50.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 800.43
ACD/KOC (pH 5.5): 4166.77
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 800.43
ACD/KOC (pH 7.4): 4166.77
Polar Surface Area: 0 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 153.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0196  (Modified Grain method)
    Subcooled liquid VP: 0.0328 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):  17.58
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.8748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2001
   Biowin6 (MITI Non-Linear Model):   0.1978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0662
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.1236
     BioHC Half-Life (days)     :   1.3293

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.37 Pa (0.0328 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-007 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-005 
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2116 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.438 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5870
      Log Koc:  3.769 

 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 = 2.553 (BCF = 357)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.929  hours
    Half-Life from Model Lake :      125.8  hours   (5.244 days)

 Removal In Wastewater Treatment:
    Total removal:              56.01  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    36.22  percent
    Total to Air:               19.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            16.5         1000       
   Water     9.33            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.68            8.1e+003     0          
     Persistence Time: 936 hr

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