ChemSpider 2D Image | N-(3-Butoxypropyl)-5H-pyrimido[5,4-b]indol-4-amine | C17H22N4O

N-(3-Butoxypropyl)-5H-pyrimido[5,4-b]indol-4-amine

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID1516672

More details:

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

5H-Pyrimido[5,4-b]indol-4-amine, N-(3-butoxypropyl)- [ACD/Index Name]
N-(3-Butoxypropyl)-5H-pyrimido[5,4-b]indol-4-amin [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-5H-pyrimido[5,4-b]indol-4-amine [ACD/IUPAC Name]
N-(3-Butoxypropyl)-5H-pyrimido[5,4-b]indol-4-amine [French] [ACD/IUPAC Name]
(3-Butoxy-propyl)-(5H-pyrimido[5,4-b]indol-4-yl)-amine
3-butoxypropyl(5H-pyrimid[5,4-b]indol-4-yl)amine
844447-10-5 [RN]

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

MLS000557931 [DBID]
SMR000148647 [DBID]
ZINC02400282 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 526.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.2±27.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 3.82
    ACD/KOC (pH 5.5): 24.22
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 136.20
    ACD/KOC (pH 7.4): 864.46
    Polar Surface Area: 63 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 247.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.88E-007 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):  6.357
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1009
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1515
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6953
 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):  9.17E-005 Pa (6.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9892 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1939
      Log Koc:  3.288 

 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 = 1.270 (BCF = 18.63)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+011  hours   (5.672E+009 days)
    Half-Life from Model Lake : 1.485E+012  hours   (6.187E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.59e-007       1.61         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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