ChemSpider 2D Image | (R)-NEI | C13H11NO

(R)-NEI

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID149181

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(-)-1-(1-Naphthyl)ethyl isocyanate
(R)-(+)-1-(Naphthyl)ethyl isocyanate
(R)-NEI
1-[(1R)-1-Isocyanatoéthyl]naphtalène [French] [ACD/IUPAC Name]
1-[(1R)-1-Isocyanatoethyl]naphthalene [ACD/IUPAC Name]
1-[(1R)-1-Isocyanatoethyl]naphthalin [German] [ACD/IUPAC Name]
255-759-2 [EINECS]
42340-98-7 [RN]
MFCD00004015 [MDL number]
Naphthalene, 1-[(1R)-1-isocyanatoethyl]- [ACD/Index Name]
More...

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

220442_ALDRICH [DBID]
70725_FLUKA [DBID]
ZINC02242750 [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: 333.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 98.1±23.2 °C
Index of Refraction: 1.571
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.89
ACD/KOC (pH 5.5): 3217.97
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.89
ACD/KOC (pH 7.4): 3217.97
Polar Surface Area: 29 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 186.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000224  (Modified Grain method)
    Subcooled liquid VP: 0.000847 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):  14.59
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.985E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -3.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6536
   Biowin2 (Non-Linear Model)     :   0.5518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.1145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1216
 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):  0.113 Pa (0.000847 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000959 
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.000609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3526 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+004
      Log Koc:  4.519 

 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 = 2.448 (BCF = 280.2)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.29  hours   (3.595 days)
    Half-Life from Model Lake :       1059  hours   (44.13 days)

 Removal In Wastewater Treatment:
    Total removal:              34.62  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.92  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.468           4.81         1000       
   Water     23.1            360          1000       
   Soil      72.9            720          1000       
   Sediment  3.58            3.24e+003    0          
     Persistence Time: 475 hr

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