ChemSpider 2D Image | (S)-rs-8359 | C14H12N4O

(S)-rs-8359

  • Molecular FormulaC14H12N4O
  • Average mass252.271 Da
  • Monoisotopic mass252.101105 Da
  • ChemSpider ID8213401

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-rs-8359
4-{[(7S)-7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino}benzonitril [German] [ACD/IUPAC Name]
4-{[(7S)-7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino}benzonitrile [ACD/IUPAC Name]
4-{[(7S)-7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(7S)-6,7-dihydro-7-hydroxy-5H-cyclopenta[d]pyrimidin-4-yl]amino]- [ACD/Index Name]
105365-76-2 [RN]
130144-61-5 [RN]
4-[[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]amino]benzonitrile
4-[[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]amino]benzonitrile
RS-8359, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RS-8359 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 246.3±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 140.95
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.27
ACD/KOC (pH 7.4): 157.84
Polar Surface Area: 82 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 181.1±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-008 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):  1677
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23083 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -14.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0052
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  440 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1288 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.29
      Log Koc:  1.572 

 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 = 0.086 (BCF = 1.219)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.503E+012  hours   (2.71E+011 days)
    Half-Life from Model Lake : 7.094E+013  hours   (2.956E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.66e-008       7.52         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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