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Search term: MF = 'C_{10}H_{10}'
ChemSpider 2D Image | 3-Butyn-2-ylbenzene | C10H10

3-Butyn-2-ylbenzene

  • Molecular FormulaC10H10
  • Average mass130.186 Da
  • Monoisotopic mass130.078247 Da
  • ChemSpider ID500293

More details:

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

(1-Methyl-2-propynyl)benzene
3-Butin-2-ylbenzol [German] [ACD/IUPAC Name]
3-Butyn-2-ylbenzene [ACD/IUPAC Name]
3-Butyn-2-ylbenzène [French] [ACD/IUPAC Name]
Benzene, (1-methyl-2-propyn-1-yl)- [ACD/Index Name]
Benzene, (1-methyl-2-propynyl)-
(but-3-yn-2-yl)benzene
3-phenylbutine
4544-28-9 [RN]
Benzene,(1-methyl-2-propyn-1-yl)-
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 160.8±9.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.1±0.8 kJ/mol
Flash Point: 39.2±12.9 °C
Index of Refraction: 1.526
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.89
ACD/KOC (pH 5.5): 952.88
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.89
ACD/KOC (pH 7.4): 952.88
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 139.8±3.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.734  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  180.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.958E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -1.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.4133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4162
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1239
     BioHC Half-Life (days)     :  13.3022

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  89.1 Pa (0.668 mm Hg)
  Log Koa (Koawin est  ): 4.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-008 
       Octanol/air (Koa) model:  5.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-006 
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  4.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7332 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.346 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.740 (BCF = 54.92)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.553  hours
    Half-Life from Model Lake :      112.6  hours   (4.692 days)

 Removal In Wastewater Treatment:
    Total removal:              44.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     5.76  percent
    Total to Air:               38.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.02            18.7         1000       
   Water     21.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.493           3.24e+003    0          
     Persistence Time: 309 hr

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