ChemSpider 2D Image | (4E)-2-(3,5-Dimethylphenyl)-4-({[(1-ethyl-2-pyrrolidinyl)methyl]amino}methylene)-1,3(2H,4H)-isoquinolinedione | C25H29N3O2

(4E)-2-(3,5-Dimethylphenyl)-4-({[(1-ethyl-2-pyrrolidinyl)methyl]amino}methylene)-1,3(2H,4H)-isoquinolinedione

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID4850671
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-2-(3,5-Dimethylphenyl)-4-({[(1-ethyl-2-pyrrolidinyl)methyl]amino}methylen)-1,3(2H,4H)-isochinolindion [German] [ACD/IUPAC Name]
(4E)-2-(3,5-Diméthylphényl)-4-({[(1-éthyl-2-pyrrolidinyl)méthyl]amino}méthylène)-1,3(2H,4H)-isoquinoléinedione [French] [ACD/IUPAC Name]
(4E)-2-(3,5-Dimethylphenyl)-4-({[(1-ethyl-2-pyrrolidinyl)methyl]amino}methylene)-1,3(2H,4H)-isoquinolinedione [ACD/IUPAC Name]
(4E)-2-(3,5-Dimethylphenyl)-4-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
1,3(2H,4H)-Isoquinolinedione, 2-(3,5-dimethylphenyl)-4-[[[(1-ethyl-2-pyrrolidinyl)methyl]amino]methylene]-, (4E)- [ACD/Index Name]
(4E)-2-(3,5-dimethylphenyl)-4-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
(4E)-2-(3,5-dimethylphenyl)-4-[[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]isoquinoline-1,3-dione
887346-62-5 [RN]
C25H29N3O2

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 9.89
Polar Surface Area: 53 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 336.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-014  (Modified Grain method)
    Subcooled liquid VP: 3.17E-011 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):  13.31
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -12.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6133
   Biowin2 (Non-Linear Model)     :   0.0642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9274  (months      )
   Biowin4 (Primary Survey Model) :   2.8838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2224
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8947
 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):  4.23E-009 Pa (3.17E-011 mm Hg)
  Log Koa (Koawin est  ): 15.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  710 
       Octanol/air (Koa) model:  1.35E+003 
   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 = 279.4667 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.556 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  8.297E+004
      Log Koc:  4.919 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.8E+011  hours   (2E+010 days)
    Half-Life from Model Lake : 5.237E+012  hours   (2.182E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000661        0.858        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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