ChemSpider 2D Image | RS-102895 | C21H21F3N2O2

RS-102895

  • Molecular FormulaC21H21F3N2O2
  • Average mass390.399 Da
  • Monoisotopic mass390.155518 Da
  • ChemSpider ID8176037

More details:

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

1'-{2-[4-(Trifluormethyl)phenyl]ethyl}spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-on [German] [ACD/IUPAC Name]
1'-{2-[4-(Trifluoromethyl)phenyl]ethyl}spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one [ACD/IUPAC Name]
1'-{2-[4-(Trifluorométhyl)phényl]éthyl}spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one [French] [ACD/IUPAC Name]
RS-102895
Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one, 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]- [ACD/Index Name]
1'-(4-(trifluoromethyl)phenethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-spiro[1H-3,1-benzoxazine-4,4'-piperidine]one
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
1'-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4'-peperidin]-2(1H)-one
1173022-16-6 [RN]
More...

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

R1903_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CCR MedChem Express HY-18611A
      GPCR/G protein MedChem Express HY-18611A
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-18611A
      RS102895 is a potent and specific CCR2 antagonist with binding IC50 of 360 nM, no significant inhibition on CCR1(IC50 MedChem Express http://www.medchemexpress.com/LB-100.html
      RS102895 is a potent and specific CCR2 antagonist with binding IC50 of 360 nM, no significant inhibition on CCR1(IC50 > 17 uM).; IC50 value: 360 nM [1]; Target: CCR2 inhibitor; in vitro: Transfections of mMCP-1 and CCR2 siRNA increased human MCP-1 levels and inhibited CCR2 expression, respectively. MedChem Express HY-18611A
      RS102895 is a potent and specific CCR2 antagonist with binding IC50 of 360 nM, no significant inhibition on CCR1(IC50 > 17 uM).;IC50 value: 360 nM [1];Target: CCR2 inhibitor;In vitro: Transfections of mMCP-1 and CCR2 siRNA increased human MCP-1 levels and inhibited CCR2 expression, respectively. HG-induced ECM protein expression and TGF-beta1 levels were significantly attenuated by mMCP-1, CCR2 siRNA, and RS102895 (P < 0.05) [2]. Monocytic cell migration in response to hBD-3 was inhibited by cross-desensitization with MCP-1 and the specific CCR2 inhibitor, RS102895 [3].;In vivo: Fracture healing in MCP-1-/- and CCR2-/- mice was delayed compared with WT mice on day 21. Administration of RS102895 in the early, but not in the late phase, caused delayed fracture healing. Transplantation of WT-derived graft into host MCP-1-/- mice significantly increased new bone formation in the bone graft exchange models [4]. MedChem Express HY-18611A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 446.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.6±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 14.03
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 140.00
ACD/KOC (pH 7.4): 549.73
Polar Surface Area: 42 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 291.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-010  (Modified Grain method)
    Subcooled liquid VP: 6.93E-008 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):  1.607
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2137
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2350  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6937  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3195
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9123
 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):  9.24E-006 Pa (6.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1761 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.552E+005
      Log Koc:  5.550 

 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 = 3.220 (BCF = 1659)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.036E+008  hours   (1.265E+007 days)
    Half-Life from Model Lake : 3.312E+009  hours   (1.38E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       9.76e-005       2.91         1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.3            3.89e+004    0          
     Persistence Time: 9.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement