ChemSpider 2D Image | (4S,4'R,5R)-2,2,2',2'-Tetramethyl-5-[(1R,2R)-2-nitrocyclopropyl]-4,4'-bi-1,3-dioxolane | C13H21NO6

(4S,4'R,5R)-2,2,2',2'-Tetramethyl-5-[(1R,2R)-2-nitrocyclopropyl]-4,4'-bi-1,3-dioxolane

  • Molecular FormulaC13H21NO6
  • Average mass287.309 Da
  • Monoisotopic mass287.136902 Da
  • ChemSpider ID169034

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,4'R,5R)-2,2,2',2'-Tetramethyl-5-[(1R,2R)-2-nitrocyclopropyl]-4,4'-bi-1,3-dioxolan [German] [ACD/IUPAC Name]
(4S,4'R,5R)-2,2,2',2'-Tetramethyl-5-[(1R,2R)-2-nitrocyclopropyl]-4,4'-bi-1,3-dioxolane [ACD/IUPAC Name]
(4S,4'R,5R)-2,2,2',2'-Tétraméthyl-5-[(1R,2R)-2-nitrocyclopropyl]-4,4'-bi-1,3-dioxolane [French] [ACD/IUPAC Name]
4,4'-Bi-1,3-dioxolane, 2,2,2',2'-tetramethyl-5-[(1R,2R)-2-nitrocyclopropyl]-, (4S,4'R,5R)- [ACD/Index Name]
1,2-Dideoxy-3,4,5,6-di-O-isopropylidene-1,2-C-methylene-1-nitromannitol
110085-92-2 [RN]
Dipmnm

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 366.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 145.0±29.9 °C
Index of Refraction: 1.518
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 174.72
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.05
ACD/KOC (pH 7.4): 92.18
Polar Surface Area: 83 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 227.7±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  61.91
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  919.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1465
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1053  (months      )
   Biowin4 (Primary Survey Model) :   3.0874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2224
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 12.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9055 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.086 (BCF = 12.19)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.026E+008  hours   (1.261E+007 days)
    Half-Life from Model Lake : 3.301E+009  hours   (1.375E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.04e-005       6.28         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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