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Search term: RSRQDUSONVRSMB-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | p-Bromo-beta-dimethylaminopropiophenone | C11H14BrNO

p-Bromo-β-dimethylaminopropiophenone

  • Molecular FormulaC11H14BrNO
  • Average mass256.139 Da
  • Monoisotopic mass255.025864 Da
  • ChemSpider ID173269

More details:

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

1-(4-Bromophenyl)-3-(dimethylamino)-1-propanone [ACD/IUPAC Name]
1-(4-Bromophényl)-3-(diméthylamino)-1-propanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-3-(dimethylamino)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(4-bromophenyl)-3-(dimethylamino)- [ACD/Index Name]
2138-34-3 [RN]
p-Bromo-β-dimethylaminopropiophenone
1-(4-bromophenyl)-3-(dimethylamino)propan-1-one
1-(4-bromophenyl)-3-(N,N-dimethylamino)-1-propanone
1-(4-Bromo-phenyl)-3-dimethylamino-propan-1-one
3-(Dimethylamino)-4�?bromopropiophenone
More...

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

AIDS018737 [DBID]
AIDS-018737 [DBID]
CBDivE_001906 [DBID]
CBDivE_002498 [DBID]
CBDivE_002500 [DBID]
ChemDiv3_000241 [DBID]
EU-0033451 [DBID]
NSC403721 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 328.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.7±23.7 °C
Index of Refraction: 1.548
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 32.70
Polar Surface Area: 20 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 193.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000417  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  2612
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8247.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   2.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3168
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2198  (months      )
   Biowin4 (Primary Survey Model) :   3.0145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2823
   Biowin6 (MITI Non-Linear Model):   0.1198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1195
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 9.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  0.000426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3863 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.4
      Log Koc:  2.508 

 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 = 0.201 (BCF = 1.588)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.004E+005  hours   (1.669E+004 days)
    Half-Life from Model Lake : 4.369E+006  hours   (1.82E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0128          2.46         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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