ChemSpider 2D Image | Phthalylglycine aldehyde | C10H7NO3

Phthalylglycine aldehyde

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID68684

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

(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetaldehyd [German] [ACD/IUPAC Name]
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetaldehyde [ACD/IUPAC Name]
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétaldéhyde [French] [ACD/IUPAC Name]
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde
2913-97-5 [RN]
2H-Isoindole-2-acetaldehyde, 1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(Formylmethyl)phthalimide
Phthalimide, N- (formylmethyl)-
Phthalylglycine aldehyde
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-acetaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023080 [DBID]
BRN 0154145 [DBID]
CCRIS 4693 [DBID]
NSC 30242 [DBID]
NSC30242 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 324.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 151.5±15.5 °C
Index of Refraction: 1.602
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 84.43
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 84.43
Polar Surface Area: 54 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 137.5±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  1.818e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9421
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6430
   Biowin6 (MITI Non-Linear Model):   0.6722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6029
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 8.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  4.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3812 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.99
      Log Koc:  1.690 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+006  hours   (8.124E+004 days)
    Half-Life from Model Lake : 2.127E+007  hours   (8.863E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0118          6.52         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 584 hr




                    

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