ChemSpider 2D Image | ftalofyne | C14H14O4

ftalofyne

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID8255

More details:

Featured data source
The Merck Index Online

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

1,2-Benzenedicarboxylic Acid Mono(1-ethyl-1-methyl-2-propynyl) Ester
1,2-Benzenedicarboxylic acid, 1-(1-ethyl-1-methyl-2-propyn-1-yl) ester
1,2-Benzenedicarboxylic acid, mono(1-ethyl-1-methyl-2-propyn-1-yl) ester [ACD/Index Name]
131-67-9 [RN]
1-Ethyl-1-methyl-2-propynyl Acid Phthalate
2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid
2-{[(1-ethyl-1-methyl-2-propynyl)oxy]carbonyl}benzoic acid
2-{[(3-Methyl-1-pentin-3-yl)oxy]carbonyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[(3-Methyl-1-pentyn-3-yl)oxy]carbonyl}benzoic acid [ACD/IUPAC Name]
2-{[(3-Methylpent-1-yn-3-yl)oxy]carbonyl}benzoic acid
More...

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

5OYK79FMG8 [DBID]
N4Q2044AZ0 [DBID]
NSC 25614 [DBID]
NSC25614 [DBID]
NSC295552 [DBID]
P 403 [DBID]
TA9XO4D05J [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 154.4±18.1 °C
Index of Refraction: 1.552
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 9.28
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 64 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 206.2±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-006  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 4.7E-005 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):  76.55
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.983E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -7.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7974
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8509
   Biowin6 (MITI Non-Linear Model):   0.8396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4244
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00627 Pa (4.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000479 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  0.54 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4883 E-12 cm3/molecule-sec
      Half-Life =     1.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.527 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): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.3
      Log Koc:  2.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+006  hours   (1.072E+005 days)
    Half-Life from Model Lake : 2.808E+007  hours   (1.17E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00277         27           1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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