ChemSpider 2D Image | 3-(2-Chloro-6-fluorobenzyl)-1,7-dimethyl-9-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C24H23ClFN5O2

3-(2-Chloro-6-fluorobenzyl)-1,7-dimethyl-9-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC24H23ClFN5O2
  • Average mass467.923 Da
  • Monoisotopic mass467.152435 Da
  • ChemSpider ID11098404

More details:

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

3-(2-Chlor-6-fluorbenzyl)-1,7-dimethyl-9-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorobenzyl)-1,7-dimethyl-9-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-(2-Chloro-6-fluorobenzyl)-1,7-diméthyl-9-(2-méthylphényl)-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-1,7-dimethyl-9-(2-methylphenyl)- [ACD/Index Name]
3-(2-chloro-6-fluorobenzyl)-1,7-dimethyl-9-(o-tolyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(2-methylphenyl)-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
877618-11-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.5±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3164.11
ACD/KOC (pH 5.5): 11081.44
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3227.47
ACD/KOC (pH 7.4): 11303.32
Polar Surface Area: 62 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 328.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.3029
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -12.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4130
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5604
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9730
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  1.07E+004 
   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 = 227.0579 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.806E+005
      Log Koc:  5.257 

 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 = 2.526 (BCF = 336)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+011  hours   (6.066E+009 days)
    Half-Life from Model Lake : 1.588E+012  hours   (6.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00191         1.12         1000       
   Water     4.27            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3               3.89e+004    0          
     Persistence Time: 7.3e+003 hr

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