ChemSpider 2D Image | 7-(4-Chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C14H13ClN4

7-(4-Chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC14H13ClN4
  • Average mass272.733 Da
  • Monoisotopic mass272.082886 Da
  • ChemSpider ID4143720

More details:

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

7-(4-Chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-(4-Chlorophényl)-5,6-diméthyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(4-chlorophenyl)-5,6-dimethyl- [ACD/Index Name]
7-(4-chloro-phenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
7-(4-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
72578-33-7 [RN]
9-(4-chlorophenyl)-7,8-dimethyl-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine
MFCD06655797 [MDL number]

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

ZINC03888794 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 387.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.2±27.9 °C
Index of Refraction: 1.694
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 88.19
ACD/KOC (pH 5.5): 583.65
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.70
ACD/KOC (pH 7.4): 2195.26
Polar Surface Area: 57 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 197.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  14.93
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.538E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -13.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3109
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1052  (months      )
   Biowin4 (Primary Survey Model) :   3.0435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1268
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0647
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 17.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  4.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2610 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.111E+004
      Log Koc:  4.493 

 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 = 2.070 (BCF = 117.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+012  hours   (7.246E+010 days)
    Half-Life from Model Lake : 1.897E+013  hours   (7.905E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       5.13e-009       1.28         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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