ChemSpider 2D Image | SSR-180,711 | C14H17BrN2O2

SSR-180,711

  • Molecular FormulaC14H17BrN2O2
  • Average mass325.201 Da
  • Monoisotopic mass324.047333 Da
  • ChemSpider ID7973126

More details:

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

1,4-Diazabicyclo[3.2.2]nonane-4-carboxylate de 4-bromophényle [French] [ACD/IUPAC Name]
1,4-Diazabicyclo[3.2.2]nonane-4-carboxylic acid, 4-bromophenyl ester [ACD/Index Name]
298198-52-4 [RN]
4-BROMOPHENYL 1,4-DIAZABICYCLO(3.2.2)NONANE-4-CARBOXYLATE
4-Bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate [ACD/IUPAC Name]
4-Bromphenyl-1,4-diazabicyclo[3.2.2]nonan-4-carboxylat [German] [ACD/IUPAC Name]
QF4P1U1666
SSR-180,711 [Wiki]
SSR180711
SSR-180711
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 410.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.0±28.7 °C
Index of Refraction: 1.641
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 27.14
Polar Surface Area: 33 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 213.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  325.2
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1276.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3567
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0430  (months      )
   Biowin4 (Primary Survey Model) :   3.1307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0532
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3011
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1086 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  799.6
      Log Koc:  2.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.462E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.503E+011  years  
  Kb Half-Life at pH 7: 1.503E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.497 (BCF = 31.4)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+008  hours   (6.939E+006 days)
    Half-Life from Model Lake : 1.817E+009  hours   (7.57E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       3.4e-005        3.42         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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