ChemSpider 2D Image | 1-Nitro-4-prop-2-ynyloxy-benzene | C9H7NO3

1-Nitro-4-prop-2-ynyloxy-benzene

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID2370850

More details:

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

17061-85-7 [RN]
1-Nitro-4-(2-propin-1-yloxy)benzol [German] [ACD/IUPAC Name]
1-Nitro-4-(2-propyn-1-yloxy)benzene [ACD/IUPAC Name]
1-Nitro-4-(2-propyn-1-yloxy)benzène [French] [ACD/IUPAC Name]
1-nitro-4-(prop-2-yn-1-yloxy)benzene
1-Nitro-4-prop-2-ynyloxy-benzene
Benzene, 1-nitro-4-(2-propyn-1-yloxy)- [ACD/Index Name]
MFCD01142872 [MDL number]
1-Nitro-4-(2-propynyloxy)benzene
1-Nitro-4-(prop-2-ynyloxy)benzene
More...

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

BAS 00733066 [DBID]
ZINC04838494 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59785
      36/37/38 Alfa Aesar H59785
      H315-H319-H335 Alfa Aesar H59785
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H59785
      Warning Alfa Aesar H59785

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

Density: 1.2±0.1 g/cm3
Boiling Point: 312.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 153.4±24.3 °C
Index of Refraction: 1.569
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.60
ACD/KOC (pH 5.5): 344.60
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.60
ACD/KOC (pH 7.4): 344.60
Polar Surface Area: 55 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 142.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00453 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):  371
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -4.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.5579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2750
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4443
 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):  0.604 Pa (0.00453 mm Hg)
  Log Koa (Koawin est  ): 7.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-006 
       Octanol/air (Koa) model:  2.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000397 
       Octanol/air (Koa) model:  0.000221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3850 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462
      Log Koc:  2.665 

 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 = 0.919 (BCF = 8.293)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2845  hours   (118.6 days)
    Half-Life from Model Lake : 3.115E+004  hours   (1298 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.617           16.7         1000       
   Water     27.4            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 926 hr

Click to predict properties on the Chemicalize site


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