ChemSpider 2D Image | Phenyl 2-C-acetamido-2-O-methyl-4-C-[(E)-2-nitrovinyl]-beta-D-mannopyranoside | C17H22N2O9

Phenyl 2-C-acetamido-2-O-methyl-4-C-[(E)-2-nitrovinyl]-β-D-mannopyranoside

  • Molecular FormulaC17H22N2O9
  • Average mass398.365 Da
  • Monoisotopic mass398.132538 Da
  • ChemSpider ID4947799

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-C-Acétamido-2-O-méthyl-4-C-[(E)-2-nitrovinyl]-β-D-mannopyranoside de phényle [French] [ACD/IUPAC Name]
70622-74-1 [RN]
Phenyl 2-C-acetamido-2-O-methyl-4-C-[(E)-2-nitrovinyl]-β-D-mannopyranoside [ACD/IUPAC Name]
Phenyl-2-C-acetamido-2-O-methyl-4-C-[(E)-2-nitrovinyl]-β-D-mannopyranosid [German] [ACD/IUPAC Name]
β-D-Mannopyranoside, phenyl 2-C-(acetylamino)-2-O-methyl-4-C-[(E)-2-nitroethenyl]- [ACD/Index Name]
2-Methoxy-4-(2'-nitrovinyl)phenyl-2-acetamido-2-deoxy-β-glucopyranoside
2-methoxy-4-(2'-nitrovinyl)phenyl--N-acetyl-B-D-glucosaminide
Mnp-glcnac
N-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-5-[(E)-2-nitroethenyl]-2-(phenoxy)oxan-3-yl]acetamide
N-[(2S,3S,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-METHOXY-5-[(E)-2-NITROETHENYL]-2-PHENOXYOXAN-3-YL]ACETAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 685.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.84
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.80
Polar Surface Area: 163 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 274.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-017  (Modified Grain method)
    Subcooled liquid VP: 5.7E-015 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):  2.029
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.772E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -21.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2829
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1069  (months      )
   Biowin4 (Primary Survey Model) :   3.4930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8920
 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):  7.6E-013 Pa (5.7E-015 mm Hg)
  Log Koa (Koawin est  ): 25.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+006 
       Octanol/air (Koa) model:  2.83E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2570 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 215.7770 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (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 = 1.174 (BCF = 14.91)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.893E+020  hours   (1.205E+019 days)
    Half-Life from Model Lake : 3.155E+021  hours   (1.315E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       5.56e-009       1.2          1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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