ChemSpider 2D Image | JNJ-10397049 | C19H20Br2N2O3

JNJ-10397049

  • Molecular FormulaC19H20Br2N2O3
  • Average mass484.182 Da
  • Monoisotopic mass481.984039 Da
  • ChemSpider ID8045625
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-(2,4-Dibromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea [ACD/IUPAC Name]
1-(2,4-Dibromophényl)-3-[(4S,5S)-2,2-diméthyl-4-phényl-1,3-dioxan-5-yl]urée [French] [ACD/IUPAC Name]
1-(2,4-Dibromphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]harnstoff [German] [ACD/IUPAC Name]
708275-58-5 [RN]
JNJ-10397049
Urea, N-(2,4-dibromophenyl)-N'-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]- [ACD/Index Name]
[708275-58-5]
1-(2,4-DIBROMO-PHENYL)-3-((4S,5S)-2,2-DIMETHYL-4-PHENYL-[1,3]DIOXAN-5-YL)UREA
1-(2,4-dibromophenyl)-3-((4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)urea
1-(2,4-Dibromo-phenyl)-3-(2,2-dimethyl-4-phenyl-[1,3]dioxan-5-yl)-urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1B419P24AV [DBID]
CCRIS 4693 [DBID]
UNII:1B419P24AV [DBID]
UNII-1B419P24AV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4317
      Orexin Receptors Tocris Bioscience 4317
      Peptide Receptors Tocris Bioscience 4317
      Selective OX2 receptor antagonist Tocris Bioscience 4317
      Selective OX2 receptor antagonist (pIC50 = 7.4 for chimeric OX2 receptors; pKB values are 5.9 and 8.5 for OX1 and OX2 receptors respectively). Shows no significant activity in a panel of over 50 other neurotransmitters and neuropeptide receptors. Achieves high level of OX2 receptor occupancy in the rat brain; exhibits sleep-promoting effects in rats. Tocris Bioscience 4317
      Selective OX2 receptor antagonist (pIC50 = 7.4 for chimeric OX2 receptors; pKB values are 5.9 and 8.5 for OX1 and OX2 receptors respectively). Shows no significant activity in a panel of over 50 other neurotransmitters and neuropeptide receptors. Achieves high level of OX2 receptor occupancy in the rat brain; exhibits sleep-promoting effects in rats. Tocris Bioscience 4317

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

Density: 1.6±0.1 g/cm3
Boiling Point: 521.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.9±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4284.25
ACD/KOC (pH 5.5): 13844.84
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4281.41
ACD/KOC (pH 7.4): 13835.69
Polar Surface Area: 60 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 297.6±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.39E-009 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):  0.006276
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -12.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4542
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6497  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6741  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2352
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7645
 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):  5.85E-007 Pa (4.39E-009 mm Hg)
  Log Koa (Koawin est  ): 18.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13 
       Octanol/air (Koa) model:  1.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8878 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  678.9
      Log Koc:  2.832 

 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 = 3.951 (BCF = 8934)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.213E+011  hours   (1.339E+010 days)
    Half-Life from Model Lake : 3.505E+012  hours   (1.46E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       1.27e-006       3.9          1000       
   Water     1.15            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.31e+004 hr




                    

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