ChemSpider 2D Image | Bromopride | C14H22BrN3O2

Bromopride

  • Molecular FormulaC14H22BrN3O2
  • Average mass344.247 Da
  • Monoisotopic mass343.089539 Da
  • ChemSpider ID2352

More details:



Featured data source



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

223-842-2 [EINECS]
3142
4093-35-0 [RN]
4-Amino-5-brom-N-[2-(diethylamino)ethyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide [ACD/IUPAC Name]
4-Amino-5-bromo-N-[2-(diéthylamino)éthyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
4-Amino-5-bromo-N-[2-(diethylamino)ethyl]-o-anisamide
75473V2YZK
Benzamide, 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxy- [ACD/Index Name]
Bromoprida [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B5649_SIGMA [DBID]
BRN 2381893 [DBID]
DivK1c_000317 [DBID]
KBio1_000317 [DBID]
KBio2_001874 [DBID]
KBio2_004442 [DBID]
KBio2_007010 [DBID]
KBio3_002538 [DBID]
KBioGR_000992 [DBID]
KBioSS_001874 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 435.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.3±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.67
Polar Surface Area: 68 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 262.0±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) =  1.94
    Log Kow (Exper. database match) =  2.83
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  25.7
       log Kow used: 2.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (exp database)
  Log Kaw used:  -14.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3764
   Biowin2 (Non-Linear Model)     :   0.0602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8003  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1494
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2321
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 17.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  8.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.4308 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.214 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.7
      Log Koc:  2.573 

 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 = 1.479 (BCF = 30.14)
       log Kow used: 2.83 (expkow database)

 Volatilization from Water:
    Henry LC:  4.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+013  hours   (9.63E+011 days)
    Half-Life from Model Lake : 2.521E+014  hours   (1.051E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.35e-009       0.84         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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