ChemSpider 2D Image | (1S,2R,3R,3aS,7aR)-3-(4-Bromophenyl)-2-nitrooctahydro-1H-inden-1-ol | C15H18BrNO3

(1S,2R,3R,3aS,7aR)-3-(4-Bromophenyl)-2-nitrooctahydro-1H-inden-1-ol

  • Molecular FormulaC15H18BrNO3
  • Average mass340.212 Da
  • Monoisotopic mass339.046997 Da
  • ChemSpider ID9557136

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3R,3aS,7aR)-3-(4-Bromophenyl)-2-nitrooctahydro-1H-inden-1-ol [ACD/IUPAC Name]
(1S,2R,3R,3aS,7aR)-3-(4-Bromophényl)-2-nitrooctahydro-1H-indén-1-ol [French] [ACD/IUPAC Name]
(1S,2R,3R,3aS,7aR)-3-(4-Bromphenyl)-2-nitrooctahydro-1H-inden-1-ol [German] [ACD/IUPAC Name]
1H-Inden-1-ol, 3-(4-bromophenyl)octahydro-2-nitro-, (1S,2R,3R,3aS,7aR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.9±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 288.23
ACD/KOC (pH 5.5): 1884.12
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 18.48
ACD/KOC (pH 7.4): 120.83
Polar Surface Area: 66 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 225.7±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-009  (Modified Grain method)
    Subcooled liquid VP: 7.13E-008 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):  1.819
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.114 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-011  atm-m3/mole
   Group Method:   3.08E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.743E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.1412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1797
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1835
 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):  9.51E-006 Pa (7.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9823 E-12 cm3/molecule-sec
      Half-Life =     0.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3739
      Log Koc:  3.573 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.506E+008  hours   (1.461E+007 days)
    Half-Life from Model Lake : 3.825E+009  hours   (1.594E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000344        19.8         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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