ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine | C15H16ClN3S

N-(3-Chloro-2-methylphenyl)-2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

  • Molecular FormulaC15H16ClN3S
  • Average mass305.826 Da
  • Monoisotopic mass305.075348 Da
  • ChemSpider ID20312950

More details:

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

5H-Cyclopenta[d]pyrimidin-4-amine, N-(3-chloro-2-methylphenyl)-6,7-dihydro-2-(methylthio)- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-2-(méthylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(3-chloro-2-methylphenyl)(2-methylthio(5,6,7-trihydrocyclopenta[2,1-e]pyrimidin-4-yl))amine
N-(3-chloro-2-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
N-(3-chloro-2-methylphenyl)-N-[2-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.3±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 4620.45
ACD/KOC (pH 5.5): 12613.62
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7690.21
ACD/KOC (pH 7.4): 20993.87
Polar Surface Area: 63 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 230.1±5.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  1.489
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -7.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3498
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9572  (months      )
   Biowin4 (Primary Survey Model) :   2.9272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3744
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9452
 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):  0.000392 Pa (2.94E-006 mm Hg)
  Log Koa (Koawin est  ): 12.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00765 
       Octanol/air (Koa) model:  0.566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5716 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+004
      Log Koc:  4.032 

 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 = 2.800 (BCF = 631.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+006  hours   (1.135E+005 days)
    Half-Life from Model Lake : 2.971E+007  hours   (1.238E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00209         1.26         1000       
   Water     7.83            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  8.68            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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