ChemSpider 2D Image | Diclofensine | C17H17Cl2NO

Diclofensine

  • Molecular FormulaC17H17Cl2NO
  • Average mass322.229 Da
  • Monoisotopic mass321.068726 Da
  • ChemSpider ID62103

More details:






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

(±)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline
(±)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline
(±)-4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
4-(3,4-Dichlorophényl)-7-méthoxy-2-méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
4-(3,4-Dichlorphenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
4602
67165-56-4 [RN]
Diclofensina [Spanish]
Diclofensine [INN] [Wiki]
More...

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

09HKW863J6 [DBID]
UNII:09HKW863J6 [DBID]
CCRIS 4693 [DBID]
LKZ81ZC6TN [DBID]
X7YC41B666 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30643]
    • Safety:

      20/21/22 Novochemy [NC-30643]
      20/21/36/37/39 Novochemy [NC-30643]
      GHS07; GHS09 Novochemy [NC-30643]
      H332; H403 Novochemy [NC-30643]
      IRRITANT Matrix Scientific 090856
      P301+P310; P337+P313 Novochemy [NC-30643]
      R52/53 Novochemy [NC-30643]
      Warning Novochemy [NC-30643]
    • Bio Activity:

      Diclofensine(Ro-8-4650) is a potent inhibitor of monoamine reuptake, blocking the uptake of dopamine, noradrenaline, and serotonin by rat brain synaptosomes with IC50 values of 0.74, 2.3, and 3.7 nM, respectively. MedChem Express
      Diclofensine(Ro-8-4650) is a potent inhibitor of monoamine reuptake, blocking the uptake of dopamine, noradrenaline, and serotonin by rat brain synaptosomes with IC50 values of 0.74, 2.3, and 3.7 nM, respectively.; IC50 value:; Target: Dopamine reuptake inhibitor; The action of diclofensine on peripheral neuronal adrenergic function was studied through tests of the blood pressure response to NE, tyramine, and phenylephrine (PE). MedChem Express HY-18610A
      Diclofensine(Ro-8-4650) is a potent inhibitor of monoamine reuptake, blocking the uptake of dopamine, noradrenaline, and serotonin by rat brain synaptosomes with IC50 values of 0.74, 2.3, and 3.7 nM, respectively.;IC50 value:;Target: Dopamine reuptake inhibitor;The action of diclofensine on peripheral neuronal adrenergic function was studied through tests of the blood pressure response to NE, tyramine, and phenylephrine (PE). The blood pressure response to NE was enhanced and that to tyramine was decreased by diclofensine, as a result of its inhibitive action on peripheral neuronal amine uptake [2]. Diclofensine, in concentrations of 0.01, 0.1 and 1 microM caused a marked decrease of 3H-DA uptake. In addition, it was unable to stimulate basal endogenous DA release which, on the contrary, was elicited by d-amphetamine in the same concentration (50 microM). On the other hand, diclofensine (50 microM) caused a 3 fold enhancement of K+-evoked DA release [3]. MedChem Express HY-18610A
      Dopamine reuptake inhibitor MedChem Express HY-18610A
      Neuronal Signaling MedChem Express HY-18610A
      Neuronal Signaling; MedChem Express HY-18610A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.4±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 19.39
ACD/KOC (pH 5.5): 64.77
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 974.91
ACD/KOC (pH 7.4): 3257.20
Polar Surface Area: 12 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 259.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  9.514
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2106
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6861  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1194
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8057
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1023 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.274E+004
      Log Koc:  4.967 

 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 = 2.896 (BCF = 786.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.795E+005  hours   (1.165E+004 days)
    Half-Life from Model Lake : 3.049E+006  hours   (1.271E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00446         1.66         1000       
   Water     3.96            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.04            3.89e+004    0          
     Persistence Time: 7.23e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement