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Search term: 10314-06-4 (Found by approved synonym)
ChemSpider 2D Image | 4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride | C12H10ClNO3

4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride

  • Molecular FormulaC12H10ClNO3
  • Average mass251.666 Da
  • Monoisotopic mass251.034927 Da
  • ChemSpider ID517144

More details:

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

10314-06-4 [RN]
2H-Isoindole-2-butanoyl chloride, 1,3-dihydro-1,3-dioxo- [ACD/Index Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl chloride [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoylchlorid [German] [ACD/IUPAC Name]
4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride
Chlorure de 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoyle [French] [ACD/IUPAC Name]
MFCD02656536 [MDL number]
1-(2-PhthaliMidobutanoyl)chloride
1-(2-Phthalimidobutyryl)chloride
4-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)butanoyl chloride
More...

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

ZERO/001689 [DBID]
ZINC02545698 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 387.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.2±23.2 °C
Index of Refraction: 1.588
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.68
ACD/KOC (pH 5.5): 394.06
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.68
ACD/KOC (pH 7.4): 394.06
Polar Surface Area: 54 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 181.7±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.92E-007 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):  2245
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Acid Chloride/Halide

 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]:  1.741E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -7.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6277
   Biowin2 (Non-Linear Model)     :   0.3624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5323
 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):  7.89E-005 Pa (5.92E-007 mm Hg)
  Log Koa (Koawin est  ): 9.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.000261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.0204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0167 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.6
      Log Koc:  2.411 

 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 = 0.214 (BCF = 1.636)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+006  hours   (1.084E+005 days)
    Half-Life from Model Lake : 2.838E+007  hours   (1.183E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0125          10.3         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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