N'-(6-Allyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-1,2-ethanediamine

Molecular FormulaC₂₀H₂₅N₅
Average mass335.446 Da
Monoisotopic mass335.210999 Da
ChemSpider ID4083792

More details:

Names and Synonyms

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

1,2-Ethanediamine, N¹,N¹-dimethyl-N²-[5-methyl-3-phenyl-6-(2-propen-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]- [ACD/Index Name]

N'-(6-Allyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]

N'-(6-Allyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]

N'-(6-Allyl-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]

N'-(6-Allyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethylethane-1,2-diamine

900262-73-9 [RN]

MFCD03460867

N'-(6-Allyl-5-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-ethane-1,2-diamine

N',N'-dimethyl-N-(5-methyl-3-phenyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine

N,N-dimethyl-N'-[5-methyl-3-phenyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.1±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.603
Molar Refractivity:	103.4±0.5 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	2.99
ACD/LogD (pH 5.5):	0.14
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.12
ACD/LogD (pH 7.4):	1.47
ACD/BCF (pH 7.4):	2.94
ACD/KOC (pH 7.4):	24.04
Polar Surface Area:	45 Å²
Polarizability:	41.0±0.5 10^-24cm³
Surface Tension:	40.5±7.0 dyne/cm
Molar Volume:	301.2±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  46.9
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -13.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3863
   Biowin2 (Non-Linear Model)     :   0.0506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9404  (months      )
   Biowin4 (Primary Survey Model) :   2.8352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3751
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6923
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 17.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  6.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.6550 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.017 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.34E+004
      Log Koc:  4.637 

 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 = 2.200 (BCF = 158.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+012  hours   (7.744E+010 days)
    Half-Life from Model Lake : 2.027E+013  hours   (8.448E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       3.03e-008       0.774        1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

N'-(6-Allyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-1,2-ethanediamine

More details:

Search ChemSpider:

Search Google: