ChemSpider 2D Image | N-(3-BUTYNYL)PHTHALIMIDE | C12H9NO2

N-(3-BUTYNYL)PHTHALIMIDE

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID9346711

More details:






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

14396-90-8 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(3-butyn-1-yl)- [ACD/Index Name]
2-(3-Butin-1-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Butyn-1-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Butyn-1-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(But-3-yn-1-yl)-1H-isoindole-1,3(2H)-dione
MFCD03695464 [MDL number]
N-(3-BUTYNYL)PHTHALIMIDE
[14396-90-8]
1H-isoindole-1,3(2H)-dione, 2-(3-butynyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

630861_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 328.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 146.6±15.5 °C
Index of Refraction: 1.605
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.76
ACD/KOC (pH 5.5): 261.76
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 261.76
Polar Surface Area: 37 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 156.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-006 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):  571.6
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.466E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 8.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.00015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6082 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.487 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): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.35
      Log Koc:  1.956 

 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 = 1.002 (BCF = 10.05)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+005  hours   (5297 days)
    Half-Life from Model Lake : 1.387E+006  hours   (5.779E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.125           8.96         1000       
   Water     21.9            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 666 hr




                    

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