ChemSpider 2D Image | 1-Methylene-1,2,3,4-tetrahydronaphthalene | C11H12

1-Methylene-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC11H12
  • Average mass144.213 Da
  • Monoisotopic mass144.093903 Da
  • ChemSpider ID124523

More details:

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

1-Methylen-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
1-Méthylène-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1-Methylene-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
Naphthalene, 1,2,3,4-tetrahydro-1-methylene- [ACD/Index Name]
1-methylidene-1,2,3,4-tetrahydronaphthalene
1-methylidene-3,4-dihydro-2H-naphthalene
25108-63-8 [RN]
4-methylidene-2,3-dihydro-1H-naphthalene
MFCD20384560
Naphthalene,1,2,3,4-tetrahydro-1-methylene-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 234.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.2±0.8 kJ/mol
Flash Point: 89.6±7.6 °C
Index of Refraction: 1.553
Molar Refractivity: 47.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 632.13
ACD/KOC (pH 5.5): 3518.98
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 632.13
ACD/KOC (pH 7.4): 3518.98
Polar Surface Area: 0 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 148.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.157  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.95
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -0.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.8232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3121
   Biowin6 (MITI Non-Linear Model):   0.3205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0545
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6696
     BioHC Half-Life (days)     :  46.7253

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 5.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  5.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6658 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 2.664 (BCF = 460.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.0028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.477  hours
    Half-Life from Model Lake :      116.8  hours   (4.867 days)

 Removal In Wastewater Treatment:
    Total removal:              70.67  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    40.15  percent
    Total to Air:               30.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.233           1.37         1000       
   Water     15.4            360          1000       
   Soil      79.9            720          1000       
   Sediment  4.43            3.24e+003    0          
     Persistence Time: 412 hr

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