ChemSpider 2D Image | Darexaban | C27H30N4O4

Darexaban

  • Molecular FormulaC27H30N4O4
  • Average mass474.552 Da
  • Monoisotopic mass474.226715 Da
  • ChemSpider ID8088422

More details:






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

365462-23-3 [RN]
9104
Benzamide, 4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]- [ACD/Index Name]
Darexaban [Spanish] [INN]
Darexabán [French] [INN]
Darexabanum [Latin] [INN]
KF322K101S
N-(3-Hydroxy-2-{[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino}phenyl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Hydroxy-2-{[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino}phenyl)-4-methoxybenzamide [ACD/IUPAC Name]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 290.8±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.09
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 7.18
ACD/KOC (pH 7.4): 52.84
Polar Surface Area: 94 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 370.7±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-019  (Modified Grain method)
    Subcooled liquid VP: 7.3E-016 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):  4.814
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.164E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -21.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7791
   Biowin2 (Non-Linear Model)     :   0.5899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1668
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9996
 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):  9.73E-014 Pa (7.3E-016 mm Hg)
  Log Koa (Koawin est  ): 23.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+007 
       Octanol/air (Koa) model:  1.94E+011 
   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 = 312.3835 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.653 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.547E+005
      Log Koc:  5.189 

 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 = 1.405 (BCF = 25.43)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.683E+019  hours   (3.201E+018 days)
    Half-Life from Model Lake : 8.382E+020  hours   (3.492E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.3e-007        0.822        1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr




                    

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