ChemSpider 2D Image | (4R,6R)-4-Ethyl-6-(4-nitrophenyl)-1,3,2-dioxaborinan-2-ol | C11H14BNO5

(4R,6R)-4-Ethyl-6-(4-nitrophenyl)-1,3,2-dioxaborinan-2-ol

  • Molecular FormulaC11H14BNO5
  • Average mass251.044 Da
  • Monoisotopic mass251.096497 Da
  • ChemSpider ID9486239

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,6R)-4-Ethyl-6-(4-nitrophenyl)-1,3,2-dioxaborinan-2-ol [ACD/IUPAC Name]
(4R,6R)-4-Ethyl-6-(4-nitrophenyl)-1,3,2-dioxaborinan-2-ol [German] [ACD/IUPAC Name]
(4R,6R)-4-Éthyl-6-(4-nitrophényl)-1,3,2-dioxaborinan-2-ol [French] [ACD/IUPAC Name]
1,3,2-Dioxaborinane, 4-ethyl-2-hydroxy-6-(4-nitrophenyl)-, (4R,6R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 377.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 181.8±30.7 °C
Index of Refraction: 1.541
Molar Refractivity: 62.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 85 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 198.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  606.3
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0879e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3230
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1172
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  8.4E-005 Pa (6.3E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9068 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.653E+004
      Log Koc:  4.563 

 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 = 0.378 (BCF = 2.387)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.914E+007  hours   (1.631E+006 days)
    Half-Life from Model Lake :  4.27E+008  hours   (1.779E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000701        7.15         1000       
   Water     34.8            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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