ChemSpider 2D Image | (1R)-1-(4-Butylphenyl)-2-methyl-N-[(4-oxo-1,4-dihydro[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-1-propanaminium | C25H30N3O2

(1R)-1-(4-Butylphenyl)-2-methyl-N-[(4-oxo-1,4-dihydro[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-1-propanaminium

  • Molecular FormulaC25H30N3O2
  • Average mass404.524 Da
  • Monoisotopic mass404.233246 Da
  • ChemSpider ID6449325

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(4-Butylphenyl)-2-methyl-N-[(4-oxo-1,4-dihydro[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-1-propanaminium [ACD/IUPAC Name]
(1R)-1-(4-Butylphenyl)-2-methyl-N-[(4-oxo-1,4-dihydro[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-1-propanaminium [German] [ACD/IUPAC Name]
(1R)-1-(4-Butylphényl)-2-méthyl-N-[(4-oxo-1,4-dihydro[1]benzofuro[3,2-d]pyrimidin-2-yl)méthyl]-1-propanaminium [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine-2-methanaminium, N-[(1R)-1-(4-butylphenyl)-2-methylpropyl]-1,4-dihydro-4-oxo- [ACD/Index Name]

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

ZINC07000264 [DBID]

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

Density:
Boiling Point: 552.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 507.35
ACD/KOC (pH 5.5): 1604.60
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4190.87
ACD/KOC (pH 7.4): 13254.62
Polar Surface Area: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-014  (Modified Grain method)
    Subcooled liquid VP: 9.55E-012 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):  0.01887
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.699E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.2502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5137
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7609
 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):  1.27E-009 Pa (9.55E-012 mm Hg)
  Log Koa (Koawin est  ): 18.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+003 
       Octanol/air (Koa) model:  1.39E+006 
   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 = 246.7280 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.865E+007
      Log Koc:  7.994 

 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 = 3.978 (BCF = 9509)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.262E+011  hours   (9.424E+009 days)
    Half-Life from Model Lake : 2.467E+012  hours   (1.028E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00309         1.04         1000       
   Water     3.15            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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