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Search term: MF = 'C_{7}H_{10}INO'
ChemSpider 2D Image | (1R,2R)-1-Iodo-2-isocyanatocyclohexane | C7H10INO

(1R,2R)-1-Iodo-2-isocyanatocyclohexane

  • Molecular FormulaC7H10INO
  • Average mass251.065 Da
  • Monoisotopic mass250.980698 Da
  • ChemSpider ID10491657

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-1-Iod-2-isocyanatocyclohexan [German] [ACD/IUPAC Name]
(1R,2R)-1-Iodo-2-isocyanatocyclohexane [ACD/IUPAC Name]
(1R,2R)-1-Iodo-2-isocyanatocyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-iodo-2-isocyanato-, (1R,2R)- [ACD/Index Name]
38765-81-0 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 260.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.5±25.4 °C
Index of Refraction: 1.636
Molar Refractivity: 48.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.25
ACD/KOC (pH 5.5): 1222.09
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.25
ACD/KOC (pH 7.4): 1222.09
Polar Surface Area: 29 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 136.1±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0137  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  14.91
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6280
   Biowin2 (Non-Linear Model)     :   0.3644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0690
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4349
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 6.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  2.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6683 E-12 cm3/molecule-sec
      Half-Life =     1.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 2.180 (BCF = 151.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8.98  hours
    Half-Life from Model Lake :      230.8  hours   (9.618 days)

 Removal In Wastewater Treatment:
    Total removal:              24.06  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.00  percent
    Total to Air:                4.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            33.5         1000       
   Water     13.1            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 996 hr

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