ChemSpider 2D Image | NR0147000 | C10H8N2O2

NR0147000

  • Molecular FormulaC10H8N2O2
  • Average mass188.183 Da
  • Monoisotopic mass188.058578 Da
  • ChemSpider ID18173

More details:

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

1,3-Bis(isocyanatomethyl)benzene [ACD/IUPAC Name]
1,3-Bis(isocyanatométhyl)benzène [French] [ACD/IUPAC Name]
1,3-Bis(isocyanatomethyl)benzol [German] [ACD/IUPAC Name]
222-852-4 [EINECS]
3634-33-1 [RN]
3634-83-1 [RN]
Benzene, 1,3-bis(isocyanatomethyl)- [ACD/Index Name]
Benzene, 1,3-diisocyanatomethyl-
MFCD00019917
m-Xylylene Diisocyanate
More...

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

781825 [DBID]
D85XJ1813J [DBID]
95755_FLUKA [DBID]
BRN 0781825 [DBID]
LS-84459 [DBID]
UNII:D85XJ1813J [DBID]
UNII-D85XJ1813J [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 293.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 119.1±30.7 °C
Index of Refraction: 1.551
Molar Refractivity: 53.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.02
ACD/KOC (pH 5.5): 913.25
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.02
ACD/KOC (pH 7.4): 913.25
Polar Surface Area: 59 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 169.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000876  (Modified Grain method)
    Subcooled liquid VP: 0.00306 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):  138.9
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7833  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0738
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.408 Pa (0.00306 mm Hg)
  Log Koa (Koawin est  ): 7.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  5.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.000588 
       Octanol/air (Koa) model:  0.000461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9073 E-12 cm3/molecule-sec
      Half-Life =     0.769 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+004
      Log Koc:  4.273 

 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 = 1.606 (BCF = 40.39)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      773.7  hours   (32.24 days)
    Half-Life from Model Lake :       8555  hours   (356.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.74  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            18.5         1000       
   Water     24.7            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.413           3.24e+003    0          
     Persistence Time: 478 hr

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