ChemSpider 2D Image | BMS-639623 | C25H32FN7O2

BMS-639623

  • Molecular FormulaC25H32FN7O2
  • Average mass481.566 Da
  • Monoisotopic mass481.260162 Da
  • ChemSpider ID8226446

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{(2R,3S)-4-[(3S)-3-(4-Fluorbenzyl)-1-piperidinyl]-3-hydroxy-2-butanyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-{(2R,3S)-4-[(3S)-3-(4-Fluorobenzyl)-1-piperidinyl]-3-hydroxy-2-butanyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]urea [ACD/IUPAC Name]
1-{(2R,3S)-4-[(3S)-3-(4-Fluorobenzyl)-1-pipéridinyl]-3-hydroxy-2-butanyl}-3-[3-(1-méthyl-1H-tétrazol-5-yl)phényl]urée [French] [ACD/IUPAC Name]
1-{(2R,3S)-4-[(3S)-3-(4-fluorobenzyl)piperidin-1-yl]-3-hydroxybutan-2-yl}-3-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]urea
675122-44-8 [RN]
BMS-639623
PON9OFP69G
Urea, N-[(1R,2S)-3-[(3S)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]-2-hydroxy-1-methylpropyl]-N'-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]- [ACD/Index Name]
1-((2R,3S)-4-((S)-3-(4-fluorobenzyl)piperidin-1-yl)-3-hydroxybutan-2-yl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
1-[(1R,2S)-3-[(3S)-3-(4-fluorobenzyl)-1-piperidyl]-2-hydroxy-1-methyl-propyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 132.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 49.68
Polar Surface Area: 108 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 361.4±7.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-018  (Modified Grain method)
    Subcooled liquid VP: 3.02E-015 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):  4.994
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  839.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.177E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -19.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2836
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8967
 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):  4.03E-013 Pa (3.02E-015 mm Hg)
  Log Koa (Koawin est  ): 22.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+006 
       Octanol/air (Koa) model:  6.1E+009 
   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 = 204.3929 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  7.536E+005
      Log Koc:  5.877 

 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 = 0.701 (BCF = 5.02)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.855E+018  hours   (1.19E+017 days)
    Half-Life from Model Lake : 3.115E+019  hours   (1.298E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       6.96e-007       1.26         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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