ChemSpider 2D Image | moxaprindine | C23H32N2O

moxaprindine

  • Molecular FormulaC23H32N2O
  • Average mass352.513 Da
  • Monoisotopic mass352.251465 Da
  • ChemSpider ID61950

More details:

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

1,3-Propanediamine, N-(2,3-dihydro-1-methoxy-1H-inden-2-yl)-N',N'-diethyl-N-phenyl-
1,3-Propanediamine, N1-(2,3-dihydro-1-methoxy-1H-inden-2-yl)-N3,N3-diethyl-N1-phenyl- [ACD/Index Name]
258-347-0 [EINECS]
53076-26-9 [RN]
5HAF6QO904
moxaprindine [INN]
N-(2,3-Dihydro-1-methoxy-1H-inden-2-yl)-N',N'-diethyl-N-phenyl-1,3-propanediamine
N,N-Diethyl-N'-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-N'-phenyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N-Diethyl-N'-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-N'-phenyl-1,3-propanediamine [ACD/IUPAC Name]
N,N-Diéthyl-N'-(1-méthoxy-2,3-dihydro-1H-indén-2-yl)-N'-phényl-1,3-propanediamine [French] [ACD/IUPAC Name]
More...

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

FEMA 4480 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 128.6±25.9 °C
Index of Refraction: 1.578
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 8.71
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 9.15
ACD/KOC (pH 7.4): 28.96
Polar Surface Area: 16 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 330.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  2.894
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.350E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -8.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0046
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8490  (months      )
   Biowin4 (Primary Survey Model) :   2.6898  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3696
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  8.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.2231 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.812 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.698E+004
      Log Koc:  4.756 

 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 = 3.198 (BCF = 1578)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+007  hours   (5.69E+005 days)
    Half-Life from Model Lake :  1.49E+008  hours   (6.207E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000515        0.894        1000       
   Water     5.99            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 3.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement