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ChemSpider 2D Image | 4-(2-Hydroxy-3-{[1-(2-methoxyphenoxy)-2-propanyl]amino}propoxy)-1(2H)-isoquinolinone | C22H26N2O5

4-(2-Hydroxy-3-{[1-(2-methoxyphenoxy)-2-propanyl]amino}propoxy)-1(2H)-isoquinolinone

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID129459

More details:

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

1(2H)-Isoquinolinone, 4-[2-hydroxy-3-[[2-(2-methoxyphenoxy)-1-methylethyl]amino]propoxy]- [ACD/Index Name]
4-(2-Hydroxy-3-{[1-(2-methoxyphenoxy)-2-propanyl]amino}propoxy)-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
4-(2-Hydroxy-3-{[1-(2-méthoxyphénoxy)-2-propanyl]amino}propoxy)-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
4-(2-Hydroxy-3-{[1-(2-methoxyphenoxy)-2-propanyl]amino}propoxy)-1(2H)-isoquinolinone [ACD/IUPAC Name]
1(2H)-Isoquinolinone, 4-(2-hydroxy-3-((2-(2-methoxyphenoxy)-1-methylethyl)amino)propoxy)-
4-(2-Hydroxy-3-((1-(2-methoxyphenoxy)propan-2-yl)amino)propoxy)isoquinolin-1(2H)-one
4-(2-Hydroxy-3-(3-(2-methoxyphenoxy)-2-propylamino)propoxy)-1(2H)isoquinolinone
4-(2-HYDROXY-3-{[1-(2-METHOXYPHENOXY)PROPAN-2-YL]AMINO}PROPOXY)-2H-ISOQUINOLIN-1-ONE
93750-14-2 [RN]

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

N 1518 [DBID]
N-1518 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 673.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 71.64
Polar Surface Area: 89 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 315.8±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-015  (Modified Grain method)
    Subcooled liquid VP: 5.66E-013 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):  568.4
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12386 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -19.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9970
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3594
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5728
 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):  7.55E-011 Pa (5.66E-013 mm Hg)
  Log Koa (Koawin est  ): 20.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+004 
       Octanol/air (Koa) model:  4.2E+007 
   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 = 255.8104 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  293.3
      Log Koc:  2.467 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+018  hours   (4.594E+016 days)
    Half-Life from Model Lake : 1.203E+019  hours   (5.012E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.71e-008       0.725        1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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