ChemSpider 2D Image | 5,6-Dimethyl-N-(2-methylcyclohexyl)thieno[2,3-d]pyrimidin-4-amine | C15H21N3S

5,6-Dimethyl-N-(2-methylcyclohexyl)thieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID2388139

More details:






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

5,6-Dimethyl-N-(2-methylcyclohexyl)thieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
5,6-Dimethyl-N-(2-methylcyclohexyl)thieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5,6-Diméthyl-N-(2-méthylcyclohexyl)thiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4-amine, 5,6-dimethyl-N-(2-methylcyclohexyl)- [ACD/Index Name]
(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-yl)-(2-methyl-cyclohexyl)-amine
332931-21-2 [RN]
5,6-Dimethyl-N-[(1S,2R)-2-methylcyclohexyl]thieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
AC1MJD1Q
AGN-PC-0JX3B0
AKOS000584718
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01890579 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.0±27.3 °C
Index of Refraction: 1.634
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 1907.96
ACD/KOC (pH 5.5): 5933.81
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4807.49
ACD/KOC (pH 7.4): 14951.44
Polar Surface Area: 66 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 234.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  0.4523
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.1604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0696
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7614
 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):  0.000996 Pa (7.47E-006 mm Hg)
  Log Koa (Koawin est  ): 13.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  3.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0981 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3223 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5122
      Log Koc:  3.709 

 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 = 3.426 (BCF = 2664)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.753E+006  hours   (1.147E+005 days)
    Half-Life from Model Lake : 3.003E+007  hours   (1.251E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00198         1.09         1000       
   Water     6.37            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.5e+003 hr




                    

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