ChemSpider 2D Image | Bentamapimod | C25H23N5O2S

Bentamapimod

  • Molecular FormulaC25H23N5O2S
  • Average mass457.547 Da
  • Monoisotopic mass457.157257 Da
  • ChemSpider ID8370750

More details:






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

1,3-Benzothiazol-2-yl(2-{[4-(4-morpholinylmethyl)benzyl]oxy}-4-pyrimidinyl)acetonitril [German] [ACD/IUPAC Name]
1,3-Benzothiazol-2-yl(2-{[4-(4-morpholinylmethyl)benzyl]oxy}-4-pyrimidinyl)acetonitrile [ACD/IUPAC Name]
1,3-Benzothiazol-2-yl(2-{[4-(4-morpholinylméthyl)benzyl]oxy}-4-pyrimidinyl)acétonitrile [French] [ACD/IUPAC Name]
2-Benzothiazoleacetonitrile, α-[2-[[4-(4-morpholinylmethyl)phenyl]methoxy]-4-pyrimidinyl]- [ACD/Index Name]
bentamapimod [French] [INN]
bentamapimod [Spanish] [INN]
Bentamapimod [INN]
BENTAMAPIMOD, (R)-
BENTAMAPIMOD, (S)-
bentamapimodum [Latin] [INN]
More...

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

UNII:TT3L4B4U0N [DBID]
0KKZ883CLJ [DBID]
TT3L4B4U0N [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.9±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 104.19
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 100.54
ACD/KOC (pH 7.4): 915.97
Polar Surface Area: 112 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 344.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.28E-011 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):  9.771
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -19.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4160
   Biowin2 (Non-Linear Model)     :   0.0955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7841  (months      )
   Biowin4 (Primary Survey Model) :   2.9018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4256
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7339
 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):  1.71E-009 Pa (1.28E-011 mm Hg)
  Log Koa (Koawin est  ): 22.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+003 
       Octanol/air (Koa) model:  1.15E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0992 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+005
      Log Koc:  5.313 

 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 = 1.895 (BCF = 78.59)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+018  hours   (4.277E+016 days)
    Half-Life from Model Lake :  1.12E+019  hours   (4.666E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       7.92e-010       1.39         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement