ChemSpider 2D Image | MFCD02093737 | C12H8

MFCD02093737

  • Molecular FormulaC12H8
  • Average mass152.192 Da
  • Monoisotopic mass152.062607 Da
  • ChemSpider ID109957

More details:

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

15727-65-8 [RN]
1-Ethinylnaphthalin [German] [ACD/IUPAC Name]
1-Éthynylnaphtalène [French] [ACD/IUPAC Name]
1-Ethynylnaphthalene [ACD/IUPAC Name]
304905-17-7 [RN]
MFCD02093737
Naphthalene, 1-ethynyl- [ACD/Index Name]
15996-22-2 [RN]
1-ethynyl-naphthalene
2-Methoxy-1,3-bis(methylsulfanyl)propane [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

557927_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 106.3±12.9 °C
Index of Refraction: 1.644
Molar Refractivity: 51.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.69
ACD/KOC (pH 5.5): 1993.15
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.69
ACD/KOC (pH 7.4): 1993.15
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 141.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00412  (Modified Grain method)
    Subcooled liquid VP: 0.00833 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):  86.35
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.555E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -2.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.2636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7031
     BioHC Half-Life (days)     :   5.0480

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11 Pa (0.00833 mm Hg)
  Log Koa (Koawin est  ): 5.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-006 
       Octanol/air (Koa) model:  1.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.76E-005 
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2994 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.014 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): 0.000157 (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 = 1.946 (BCF = 88.22)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.486  hours
    Half-Life from Model Lake :      185.1  hours   (7.713 days)

 Removal In Wastewater Treatment:
    Total removal:              16.39  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.26  percent
    Total to Air:                4.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            13.8         1000       
   Water     20.7            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.814           3.24e+003    0          
     Persistence Time: 438 hr

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