ChemSpider 2D Image | Ro67-4853 | C19H19NO4

Ro67-4853

  • Molecular FormulaC19H19NO4
  • Average mass325.358 Da
  • Monoisotopic mass325.131409 Da
  • ChemSpider ID8124813

More details:






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

(9H-Xanthén-9-ylcarbonyl)carbamate de butyle [French] [ACD/IUPAC Name]
(9H-Xanthen-9-ylcarbonyl)-carbamic acid butyl ester
302841-89-0 [RN]
Butyl (9H-xanthen-9-ylcarbonyl)carbamate [ACD/IUPAC Name]
Butyl-(9H-xanthen-9-ylcarbonyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(9H-xanthen-9-ylcarbonyl)-, butyl ester [ACD/Index Name]
MFCD20270618
N-(9H-Xanthen-9-ylcarbonyl)-carbamic acid butyl ester
Ro 67-4853
Ro67-4853 [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4347
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 4347
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4347
      Positive allosteric modulator of group I mGlu receptors Tocris Bioscience 4347
      Positive allosteric modulator of mGlu group I receptors (pEC50 value is 7.16 for the rat mGlu1a receptor). Exhibits activity at all group I receptors, including human and rat mGlu1 and rat mGlu5. Enha nces the effects of (S)-DHPG in CA3 neurons (EC50 = 95 nM). Tocris Bioscience 4347
      Positive allosteric modulator of mGlu group I receptors (pEC50 value is 7.16 for the rat mGlu1a receptor). Exhibits activity at all group I receptors, including human and rat mGlu1 and rat mGlu5. Enhances the effects of (S)-DHPG in CA3 neurons (EC50 = 95 nM). Tocris Bioscience 4347

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 786.22
ACD/KOC (pH 5.5): 4107.76
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 563.61
ACD/KOC (pH 7.4): 2944.68
Polar Surface Area: 65 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 266.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.08968
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.776E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8877
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1500
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 12.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  0.676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2406 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+005
      Log Koc:  5.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.656  days   
  Kb Half-Life at pH 7:     216.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.796 (BCF = 624.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.429E+006  hours   (1.429E+005 days)
    Half-Life from Model Lake : 3.741E+007  hours   (1.559E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.104           10.6         1000       
   Water     11.3            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  9.32            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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