ChemSpider 2D Image | Niveusin C | C20H26O7

Niveusin C

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID4444825
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2Z,4R,8R,9R,11R,12S)-1,12-Dihydroxy-2,11-dimethyl-7-methylen-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(1R,2Z,4R,8R,9R,11R,12S)-1,12-Dihydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2,11-diméthyl-7-méthylène-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tétradéc-2-én-9-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aR,4R,6R,7S,9R,10Z,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester, (2Z)- [ACD/Index Name]
Niveusin C
75680-27-2 [RN]

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

C09517 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 201.7±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 215.11
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.74
ACD/KOC (pH 7.4): 215.10
Polar Surface Area: 102 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 292.7±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-013  (Modified Grain method)
    Subcooled liquid VP: 4.12E-011 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):  383.7
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2911.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.061E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3593
   Biowin2 (Non-Linear Model)     :   0.5090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6873
   Biowin6 (MITI Non-Linear Model):   0.1591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3078
 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):  5.49E-009 Pa (4.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  546 
       Octanol/air (Koa) model:  97.3 
   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 = 170.7890 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.924999 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.727 Hrs
   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 = 0.233 (BCF = 1.711)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+012  hours   (4.746E+010 days)
    Half-Life from Model Lake : 1.242E+013  hours   (5.177E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000376        0.804        1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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