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ChemSpider 2D Image | NQ8175000 | C4H5NO

NQ8175000

  • Molecular FormulaC4H5NO
  • Average mass83.089 Da
  • Monoisotopic mass83.037117 Da
  • ChemSpider ID14395

More details:






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

1476-23-9 [RN]
1-Propene, 3-isocyanato- [ACD/Index Name]
3-Isocyanato-1-propen [German] [ACD/IUPAC Name]
3-Isocyanato-1-propene [ACD/IUPAC Name]
3-Isocyanato-1-propène [French] [ACD/IUPAC Name]
3-Isocyanatoprop-1-ene
Allyl Isocyanate
NQ8175000
[1476-23-9]
1-Propene,3-isocyanato-
More...

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

MFCD00002044 [DBID]
243272_ALDRICH [DBID]
BRN 0506106 [DBID]
NSC 96964 [DBID]
NSC96964 [DBID]
ZINC01627092 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 88.0±0.0 °C at 760 mmHg
Vapour Pressure: 62.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 24.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.04
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.04
Polar Surface Area: 29 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 29.3±7.0 dyne/cm
Molar Volume: 97.4±7.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  65.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  87-89 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5210
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6141.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -1.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0156  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5329
   Biowin6 (MITI Non-Linear Model):   0.6552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.35E+003 Pa (62.6 mm Hg)
  Log Koa (Koawin est  ): 2.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-010 
       Octanol/air (Koa) model:  2.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-008 
       Mackay model           :  2.88E-008 
       Octanol/air (Koa) model:  1.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2340 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.09E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.557 (BCF = 3.603)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.368  hours
    Half-Life from Model Lake :      91.35  hours   (3.806 days)

 Removal In Wastewater Treatment:
    Total removal:              34.75  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.39  percent
    Total to Air:               33.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.69            6.68         1000       
   Water     59.4            360          1000       
   Soil      34.8            720          1000       
   Sediment  0.152           3.24e+003    0          
     Persistence Time: 117 hr




                    

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