ChemSpider 2D Image | DDP-225 FREE BASE ANHYDROUS | C17H17FN4S

DDP-225 FREE BASE ANHYDROUS

  • Molecular FormulaC17H17FN4S
  • Average mass328.407 Da
  • Monoisotopic mass328.115784 Da
  • ChemSpider ID116546

More details:






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

4-(2-Fluorophenyl)-6-methyl-2-(1-piperazinyl)thieno(2,3-d)pyrimidine
4-(2-Fluorophenyl)-6-methyl-2-(1-piperazinyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(2-Fluorophényl)-6-méthyl-2-(1-pipérazinyl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
4-(2-Fluorphenyl)-6-methyl-2-(1-piperazinyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
99487-25-9 [RN]
DDP-225 FREE BASE ANHYDROUS
Thieno[2,3-d]pyrimidine, 4-(2-fluorophenyl)-6-methyl-2-(1-piperazinyl)- [ACD/Index Name]
1-[4-(2-FLUOROPHENYL)-6-METHYLTHIENO[2,3-D]PYRIMIDIN-2-YL]PIPERAZINE
135991-48-9 [RN]
4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CU79LWT2HF [DBID]
DDP-225 [DBID]
MCI 225 [DBID]
Mci-225 [DBID]
UNII:CU79LWT2HF [DBID]
UNII-CU79LWT2HF [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 11.11
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 91.08
ACD/KOC (pH 7.4): 567.57
Polar Surface Area: 69 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 253.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.77E-008 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):  43.32
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2156
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7613  (months      )
   Biowin4 (Primary Survey Model) :   3.0741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3905
 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):  1.17E-005 Pa (8.77E-008 mm Hg)
  Log Koa (Koawin est  ): 12.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.6170 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.035 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.342E+005
      Log Koc:  5.128 

 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 = 2.269 (BCF = 185.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.307E+006  hours   (3.878E+005 days)
    Half-Life from Model Lake : 1.015E+008  hours   (4.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00581         0.834        1000       
   Water     9.9             1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  2.1             1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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