ChemSpider 2D Image | Naltalimide | C28H28N2O5

Naltalimide

  • Molecular FormulaC28H28N2O5
  • Average mass472.532 Da
  • Monoisotopic mass472.199829 Da
  • ChemSpider ID17226389
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

160359-68-2 [RN]
1H-Isoindole-1,3(2H)-dione, 2-[(5α,6β)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]- [ACD/Index Name]
2-[(5α,6β)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(5α,6β)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(5α,6β)-17-(Cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-yl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
9548
Naltalimida [Spanish] [INN]
Naltalimide [INN]
Naltalimide [French] [INN]
Naltalimidum [Latin] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 675.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.2±31.5 °C
Index of Refraction: 1.760
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.90
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 22.10
ACD/KOC (pH 7.4): 194.91
Polar Surface Area: 90 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 87.4±5.0 dyne/cm
Molar Volume: 306.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-020  (Modified Grain method)
    Subcooled liquid VP: 1.05E-016 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):  3.896
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -20.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2518
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6194  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1727
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8791
 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):  1.4E-014 Pa (1.05E-016 mm Hg)
  Log Koa (Koawin est  ): 23.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+008 
       Octanol/air (Koa) model:  9.14E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.0651 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.924 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7450
      Log Koc:  3.872 

 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 = 1.500 (BCF = 31.6)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.674E+019  hours   (1.114E+018 days)
    Half-Life from Model Lake : 2.917E+020  hours   (1.215E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       2.14e-006       0.864        1000       
   Water     7.9             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.157           3.89e+004    0          
     Persistence Time: 6.04e+003 hr




                    

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