ChemSpider 2D Image | LMP-744 | C24H24N2O7

LMP-744

  • Molecular FormulaC24H24N2O7
  • Average mass452.457 Da
  • Monoisotopic mass452.158356 Da
  • ChemSpider ID352746

More details:

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

29BY7HQV0T
308246-52-8 [RN]
5H-[1,3]Dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione, 6-[3-[(2-hydroxyethyl)amino]propyl]-2,3-dimethoxy- [ACD/Index Name]
6-{3-[(2-Hydroxyethyl)amino]propyl}-2,3-dimethoxy-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isochinolin-5,12(6H)-dion [German] [ACD/IUPAC Name]
6-{3-[(2-Hydroxyéthyl)amino]propyl}-2,3-diméthoxy-5H-[1,3]dioxolo[5,6]indéno[1,2-c]isoquinoléine-5,12(6H)-dione [French] [ACD/IUPAC Name]
6-{3-[(2-Hydroxyethyl)amino]propyl}-2,3-dimethoxy-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione [ACD/IUPAC Name]
LMP-744
20-[3-(2-hydroxyethylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
308246-52-8 (free base)
5H-(1,3)Dioxolo(5,6)indeno(1,2-C)isoquinoline-5,12(6H)-dione, 6-(3-((2-hydroxyethyl)amino)propyl)-2,3-dimethoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_037977 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 748.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.4±3.0 kJ/mol
    Flash Point: 406.2±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 116.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): -1.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.90
    Polar Surface Area: 107 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 72.9±5.0 dyne/cm
    Molar Volume: 308.9±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-018  (Modified Grain method)
    Subcooled liquid VP: 4.62E-015 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):  506.2
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.939E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -24.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5893
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0745  (months      )
   Biowin4 (Primary Survey Model) :   3.8594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8863
   Biowin6 (MITI Non-Linear Model):   0.5241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3675
 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):  6.16E-013 Pa (4.62E-015 mm Hg)
  Log Koa (Koawin est  ): 25.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+006 
       Octanol/air (Koa) model:  4E+012 
   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 = 211.3829 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  1769
      Log Koc:  3.248 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.447E+023  hours   (1.019E+022 days)
    Half-Life from Model Lake : 2.669E+024  hours   (1.112E+023 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       2.22e-011       0.0846       1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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