ChemSpider 2D Image | (6R)-2-Amino-6-[2-(3'-methoxy-3-biphenylyl)ethyl]-3,6-dimethyl-5,6-dihydro-4(3H)-pyrimidinone | C21H25N3O2

(6R)-2-Amino-6-[2-(3'-methoxy-3-biphenylyl)ethyl]-3,6-dimethyl-5,6-dihydro-4(3H)-pyrimidinone

  • Molecular FormulaC21H25N3O2
  • Average mass351.442 Da
  • Monoisotopic mass351.194672 Da
  • ChemSpider ID13168868
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6R)-2-Amino-6-[2-(3'-methoxy-3-biphenylyl)ethyl]-3,6-dimethyl-5,6-dihydro-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
(6R)-2-Amino-6-[2-(3'-methoxy-3-biphenylyl)ethyl]-3,6-dimethyl-5,6-dihydro-4(3H)-pyrimidinone [ACD/IUPAC Name]
(6R)-2-Amino-6-[2-(3'-méthoxy-3-biphénylyl)éthyl]-3,6-diméthyl-5,6-dihydro-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
4(3H)-Pyrimidinone, 2-amino-5,6-dihydro-6-[2-(3'-methoxy[1,1'-biphenyl]-3-yl)ethyl]-3,6-dimethyl-, (6R)- [ACD/Index Name]
(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one
(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-5H-pyrimidin-4-one
C27
CHEMBL239857

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±27.9 °C
Index of Refraction: 1.592
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 22.76
ACD/KOC (pH 5.5): 205.30
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.86
ACD/KOC (pH 7.4): 990.82
Polar Surface Area: 68 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 303.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-011  (Modified Grain method)
    Subcooled liquid VP: 7.53E-009 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):  0.47
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.638E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.8596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0232  (months      )
   Biowin4 (Primary Survey Model) :   3.4013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1060
 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):  1E-006 Pa (7.53E-009 mm Hg)
  Log Koa (Koawin est  ): 19.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99 
       Octanol/air (Koa) model:  2.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7527 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.45E+005
      Log Koc:  5.389 

 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 = 3.007 (BCF = 1016)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.954E+012  hours   (3.314E+011 days)
    Half-Life from Model Lake : 8.677E+013  hours   (3.615E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       9.92e-008       2.96         1000       
   Water     6.84            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.31e+003 hr




                    

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