ChemSpider 2D Image | musk ambrette | C12H16N2O5

musk ambrette

  • Molecular FormulaC12H16N2O5
  • Average mass268.266 Da
  • Monoisotopic mass268.105927 Da
  • ChemSpider ID6496

More details:






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

1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzol
201-493-7 [EINECS]
2-Methoxy-4-methyl-1-(2-methyl-2-propanyl)-3,5-dinitrobenzene [ACD/IUPAC Name]
2-Méthoxy-4-méthyl-1-(2-méthyl-2-propanyl)-3,5-dinitrobenzène [French] [ACD/IUPAC Name]
2-Methoxy-4-methyl-1-(2-methyl-2-propanyl)-3,5-dinitrobenzol [German] [ACD/IUPAC Name]
2-tert-Butyl-4,6-dinitro-5-methylanisole
5-tert-Butyl-1,3-dinitro-4-methoxy-2-methylbenzene
6-tert-Butyl-3-methyl-2,4-dinitroanisol
6-tert-Butyl-3-methyl-2,4-dinitroanisole
More...

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

55V150W8R6 [DBID]
AI3-02439 [DBID]
BRN 1889437 [DBID]
CCRIS 2390 [DBID]
LS-1827 [DBID]
NCGC00091130-01 [DBID]
NCIOpen2_002280 [DBID]
NSC 46122 [DBID]
NSC46122 [DBID]
NSC59845 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2101 (estimated with error: 89) NIST Spectra mainlib_233426
    • Retention Index (Normal Alkane):

      1817.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 300 C; End time: 10 min; CAS no: 83669; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osemwengie, L.I.; Steinberg, S., Closed-loop stripping analysis of synthetic musk compounds from fish tissues with measurement by gas chromatography-mass spectrometry with selected-ion monitoring, J. Chromatogr. A, 993, 2003, 1-15.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 369.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 149.6±29.9 °C
Index of Refraction: 1.542
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 399.32
ACD/KOC (pH 5.5): 2532.96
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 399.32
ACD/KOC (pH 7.4): 2532.96
Polar Surface Area: 101 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 220.1±3.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    MP  (exp database):  85 deg C
    Subcooled liquid VP: 4.94E-005 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):  2.107
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0124
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9221  (months      )
   Biowin4 (Primary Survey Model) :   3.0991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1470
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5338
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.0063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5022 E-12 cm3/molecule-sec
      Half-Life =     7.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1966
      Log Koc:  3.294 

 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 = 2.508 (BCF = 322)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1362  hours   (56.75 days)
    Half-Life from Model Lake : 1.499E+004  hours   (624.8 days)

 Removal In Wastewater Treatment:
    Total removal:              38.39  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.91            171          1000       
   Water     11.6            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  5.25            1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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