ChemSpider 2D Image | 7-(3-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C18H23N5O4

7-(3-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID168664

More details:






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

1H-Purine-2,6-dione, 7-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)propyl)-3,7-dihydro-1,3-dimethyl-
1H-Purine-2,6-dione, 7-[3-[[2-(3,4-dihydroxyphenyl)ethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-(3-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(3-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(3-{[2-(3,4-Dihydroxyphényl)éthyl]amino}propyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(3-{[2-(3,4-DIHYDROXYPHENYL)ETHYL]AMINO}PROPYL)-1,3-DIMETHYLPURINE-2,6-DIONE
71201-33-7 [RN]
7-propyltheophylline dopamine
91384-79-1 [RN]

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

D 4975 [DBID]
D-4975 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 671.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 359.7±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 265.9±7.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-017  (Modified Grain method)
    Subcooled liquid VP: 1.48E-014 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):  1771
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -21.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0099
   Biowin2 (Non-Linear Model)     :   0.7704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0614
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6161
 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):  1.97E-012 Pa (1.48E-014 mm Hg)
  Log Koa (Koawin est  ): 22.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+006 
       Octanol/air (Koa) model:  5.14E+009 
   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 = 164.6524 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   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    :  1318
      Log Koc:  3.120 

 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 = 0.185 (BCF = 1.531)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.857E+019  hours   (2.857E+018 days)
    Half-Life from Model Lake :  7.48E+020  hours   (3.117E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.55e-008       1.56         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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