ChemSpider 2D Image | Olanzapine Related Compound A | C12H9N3O2S

Olanzapine Related Compound A

  • Molecular FormulaC12H9N3O2S
  • Average mass259.284 Da
  • Monoisotopic mass259.041534 Da
  • ChemSpider ID350550

More details:

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

138564-59-7 [RN]
3-Thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]- [ACD/Index Name]
5-Methyl-​​2-(2-nit​​roanilin​o)​thi​ophene​-3-ca​rbonitr​i​le [ACD/IUPAC Name]
5-Methyl-​2-(2-nit​roanilino)-3-​thiophene​carbonitr​ile
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophencarbonitril [German] [ACD/IUPAC Name]
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile [ACD/IUPAC Name]
5-Méthyl-2-[(2-nitrophényl)amino]-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
5-Methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile [ACD/IUPAC Name]
Olanzapine Related Compound A
T5SJ BMR BNW& CCN E1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS153389 [DBID]
AIDS-153389 [DBID]
AR-438/43237645 [DBID]
CCRIS 4693 [DBID]
NCI60_035882 [DBID]
NSC700023 [DBID]
ZINC04101102 [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: 425.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.1±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 68.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.08
    ACD/KOC (pH 5.5): 1837.82
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.08
    ACD/KOC (pH 7.4): 1837.82
    Polar Surface Area: 110 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 185.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  3.249
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -7.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4470
   Biowin2 (Non-Linear Model)     :   0.5330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1644  (months      )
   Biowin4 (Primary Survey Model) :   3.1232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2503
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5047
 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):  0.000561 Pa (4.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7879 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 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 = 2.497 (BCF = 313.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+006  hours   (7.482E+004 days)
    Half-Life from Model Lake : 1.959E+007  hours   (8.162E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00298         10.8         1000       
   Water     8.34            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.6             1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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