ChemSpider 2D Image | FI-700 | C21H29N9O

FI-700

  • Molecular FormulaC21H29N9O
  • Average mass423.515 Da
  • Monoisotopic mass423.249512 Da
  • ChemSpider ID9692232

More details:

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

2,4-Pyrimidinediamine, 5-[5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl]-N4-propyl-N2-[2-(4-pyridinyl)ethyl]- [ACD/Index Name]
5-[5-(1-Piperazinylmethyl)-1,3,4-oxadiazol-2-yl]-N4-propyl-N2-[2-(4-pyridinyl)ethyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[5-(1-Piperazinylmethyl)-1,3,4-oxadiazol-2-yl]-N4-propyl-N2-[2-(4-pyridinyl)ethyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[5-(1-Pipérazinylméthyl)-1,3,4-oxadiazol-2-yl]-N4-propyl-N2-[2-(4-pyridinyl)éthyl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
866883-79-6 [RN]
FI-700
N548AP3GTF
[5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(4-pyridyl)ethylamino]pyrimidin-4-yl]-propyl-amine
5-(5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(pyridin-4-yl)ethyl)pyrimidine-2,4-diamine
5-[5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl]-N'-propyl-N-[2-(4-pyridyl)ethyl]pyrimidine-2,4-diamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 687.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.5±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.38
Polar Surface Area: 117 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 335.2±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-014  (Modified Grain method)
    Subcooled liquid VP: 3.16E-011 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):  5.537e+004
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.236E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -21.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0729
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6879  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7910
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0640
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 21.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  4.37E+008 
   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 = 210.2471 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  1.548E+005
      Log Koc:  5.190 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+020  hours   (1.103E+019 days)
    Half-Life from Model Lake : 2.889E+021  hours   (1.204E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.13e-012       1.22         1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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