ChemSpider 2D Image | N-(1-Phenylethyl)-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine | C16H18N6O

N-(1-Phenylethyl)-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

  • Molecular FormulaC16H18N6O
  • Average mass310.354 Da
  • Monoisotopic mass310.154205 Da
  • ChemSpider ID3182708

More details:






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

[1,2,5]Oxadiazolo[3,4-b]pyrazin-5-amine, N-(1-phenylethyl)-6-(1-pyrrolidinyl)- [ACD/Index Name]
N-(1-Phenylethyl)-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amin [German] [ACD/IUPAC Name]
N-(1-Phenylethyl)-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine [ACD/IUPAC Name]
N-(1-Phényléthyl)-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine [French] [ACD/IUPAC Name]
(1-Phenyl-ethyl)-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)-amine
(phenylethyl)(6-pyrrolidinyl(1,2,5-oxadiazolo[3,4-e]pyrazin-5-yl))amine
346636-23-5 [RN]
N-(1-phenylethyl)-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
N-(1-phenylethyl)-6-(pyrrolidin-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

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

ChemDiv1_005867 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.04
ACD/KOC (pH 5.5): 1443.56
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.04
ACD/KOC (pH 7.4): 1443.56
Polar Surface Area: 80 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 75.5±3.0 dyne/cm
Molar Volume: 231.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  3.628
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2889
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1456  (months      )
   Biowin4 (Primary Survey Model) :   3.0085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3431
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3021
 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):  7.15E-005 Pa (5.36E-007 mm Hg)
  Log Koa (Koawin est  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  6.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3195 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.159E+004
      Log Koc:  4.334 

 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 = 2.428 (BCF = 267.7)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+011  hours   (4.173E+009 days)
    Half-Life from Model Lake : 1.092E+012  hours   (4.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.48e-007       1.08         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement