ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine | C16H19N3

N-(3,4-Dimethylphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

  • Molecular FormulaC16H19N3
  • Average mass253.342 Da
  • Monoisotopic mass253.157898 Da
  • ChemSpider ID20312935

More details:

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

5H-Cyclopenta[d]pyrimidin-4-amine, N-(3,4-dimethylphenyl)-6,7-dihydro-2-methyl- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-méthyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(3,4-dimethylphenyl)(2-methyl(5,6,7-trihydrocyclopenta[2,1-e]pyrimidin-4-yl))amine
932960-45-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.2±27.9 °C
Index of Refraction: 1.632
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 193.05
ACD/KOC (pH 5.5): 818.69
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1500.79
ACD/KOC (pH 7.4): 6364.62
Polar Surface Area: 38 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 219.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-005 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):  7.092
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.175 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.722E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -7.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.5962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1301  (months      )
   Biowin4 (Primary Survey Model) :   3.0312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2069
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7828 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5452
      Log Koc:  3.737 

 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 = 2.460 (BCF = 288.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+006  hours   (7.125E+004 days)
    Half-Life from Model Lake : 1.865E+007  hours   (7.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00243         1.27         1000       
   Water     8.69            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.32            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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