ChemSpider 2D Image | CRA-1000 | C28H33FN4S

CRA-1000

  • Molecular FormulaC28H33FN4S
  • Average mass476.652 Da
  • Monoisotopic mass476.240997 Da
  • ChemSpider ID8025026

More details:

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

226948-11-4 [RN]
2-Pyrimidinamine, N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-6-methyl-N-[4-(1-methylethyl)-2-(methylthio)phenyl]- [ACD/Index Name]
CRA-1000
N-Ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-N-[4-isopropyl-2-(methylsulfanyl)phenyl]-6-methyl-2-pyrimidinamine [ACD/IUPAC Name]
N-Éthyl-4-[4-(3-fluorophényl)-3,6-dihydro-1(2H)-pyridinyl]-N-[4-isopropyl-2-(méthylsulfanyl)phényl]-6-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
N-Ethyl-4-[4-(3-fluorphenyl)-3,6-dihydro-1(2H)-pyridinyl]-N-[4-isopropyl-2-(methylsulfanyl)phenyl]-6-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-
2-PYRIMIDINAMINE,N-ETHYL-4-[4-(3-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]-6-METHYL-N-[4-(1-METHYLETHYL)-2-(METHYLTHIO)PHENYL]-
CRA1000
ethyl-[4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-pyrimidin-2-yl]-[4-isopropyl-2-(methylthio)phenyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3899V9A17F [DBID]
UNII:3899V9A17F [DBID]
UNII-3899V9A17F [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.8±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 140.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 535.35
ACD/KOC (pH 5.5): 981.11
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 16678.04
ACD/KOC (pH 7.4): 30564.75
Polar Surface Area: 58 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 394.6±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) =  8.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 6.98E-010 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):  3.235e-005
       log Kow used: 8.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.107E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -6.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5905
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4604  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2561
 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):  9.31E-008 Pa (6.98E-010 mm Hg)
  Log Koa (Koawin est  ): 15.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  1.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.7439 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.085 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.67E+007
      Log Koc:  7.223 

 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 = 2.378 (BCF = 238.5)
       log Kow used: 8.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.935E+005  hours   (2.056E+004 days)
    Half-Life from Model Lake : 5.384E+006  hours   (2.243E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000998        0.224        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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