ChemSpider 2D Image | 1-Ethynyl-4-propoxybenzene | C11H12O

1-Ethynyl-4-propoxybenzene

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID2055494

More details:






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

1-Eth-1-ynyl-4-propoxybenzene
1-Ethinyl-4-propoxybenzol [German] [ACD/IUPAC Name]
1-Ethynyl-4-propoxybenzene [ACD/IUPAC Name]
1-Éthynyl-4-propoxybenzène [French] [ACD/IUPAC Name]
39604-97-2 [RN]
4-Ethynylphenyl propyl ether
Benzene, 1-ethynyl-4-propoxy- [ACD/Index Name]
[39604-97-2]
1-Ethynyl-4-propoxy-benzene
1-ETHYNYL-4-PROPOXYBENZENE|1-ETHYNYL-4-PROPOXYBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02555800 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22514]
    • Safety:

      20/21/22 Novochemy [NC-22514]
      20/21/36/37/39 Novochemy [NC-22514]
      GHS07; GHS09 Novochemy [NC-22514]
      H332; H403 Novochemy [NC-22514]
      Irritant/Keep Cold SynQuest 2907-1-11
      P332+P313; P305+P351+P338 Novochemy [NC-22514]
      R22 Novochemy [NC-22514]
      Warning Novochemy [NC-22514]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 234.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 88.6±18.3 °C
Index of Refraction: 1.518
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.51
ACD/KOC (pH 5.5): 1187.08
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.51
ACD/KOC (pH 7.4): 1187.08
Polar Surface Area: 9 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 163.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0411  (Modified Grain method)
    Subcooled liquid VP: 0.0524 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):  99.21
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.734E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.9518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5628
   Biowin6 (MITI Non-Linear Model):   0.6415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6048
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.99 Pa (0.0524 mm Hg)
  Log Koa (Koawin est  ): 5.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-007 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  8.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6932 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.473 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): 2.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1254
      Log Koc:  3.098 

 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 = 1.859 (BCF = 72.22)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.317  hours
    Half-Life from Model Lake :        186  hours   (7.748 days)

 Removal In Wastewater Treatment:
    Total removal:              14.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.11  percent
    Total to Air:                5.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            8.84         1000       
   Water     20.9            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.646           3.24e+003    0          
     Persistence Time: 431 hr




                    

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