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Search term: UHWURQRPEIFIAK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Moskene | C14H18N2O4

Moskene

  • Molecular FormulaC14H18N2O4
  • Average mass278.304 Da
  • Monoisotopic mass278.126648 Da
  • ChemSpider ID60362

More details:

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

1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene
1,1,3,3,5-Pentamethyl-4,6-dinitroindan [German] [ACD/IUPAC Name]
1,1,3,3,5-Pentamethyl-4,6-dinitroindane [ACD/IUPAC Name]
1,1,3,3,5-Pentaméthyl-4,6-dinitroindane [French] [ACD/IUPAC Name]
116-66-5 [RN]
1H-Indene, 2,3-dihydro-1,1,3,3,5-pentamethyl-4,6-dinitro- [ACD/Index Name]
1Q49IC9FAW
1-tert-Butyl-3,5-dinitro-1-isopropyl-4-methylbenzene
200-835-2 [EINECS]
204-149-4 [EINECS]
More...

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

2163411 [DBID]
MFCD00021242 [DBID]
46376_RIEDEL [DBID]
AI3-28025 [DBID]
BRN 2163411 [DBID]
CCRIS 7622 [DBID]
Maybridge1_007103 [DBID]
NSC 60035 [DBID]
NSC60035 [DBID]
ZINC01689955 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 145.3±20.7 °C
Index of Refraction: 1.550
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2374.39
ACD/KOC (pH 5.5): 9074.36
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2374.39
ACD/KOC (pH 7.4): 9074.36
Polar Surface Area: 92 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 235.3±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  12.41
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -14.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0037
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9132  (months      )
   Biowin4 (Primary Survey Model) :   2.9610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1094
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3896
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 17.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  1.64E+005 
   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 =   1.8275 E-12 cm3/molecule-sec
      Half-Life =     5.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9855
      Log Koc:  3.994 

 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 = 1.757 (BCF = 57.14)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+013  hours   (7.191E+011 days)
    Half-Life from Model Lake : 1.883E+014  hours   (7.844E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       2.63e-005       140          1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


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