ChemSpider 2D Image | (Isocyanatomethyl)cyclopropane | C5H7NO

(Isocyanatomethyl)cyclopropane

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID11405558

More details:

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

(Isocyanatomethyl)cyclopropan [German] [ACD/IUPAC Name]
(Isocyanatomethyl)cyclopropane [ACD/IUPAC Name]
(Isocyanatométhyl)cyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, (isocyanatomethyl)- [ACD/Index Name]
1-(isocyanatomethyl) cyclopropane
1-(isocyanatomethyl)cyclopropane
1-Cyclopropylmethanamine [ACD/IUPAC Name]
25694-89-7 [RN]
AGN-PC-03PDXQ
AKOS010825294
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00037147 [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: 126.1±9.0 °C at 760 mmHg
Vapour Pressure: 11.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 29.5±13.6 °C
Index of Refraction: 1.539
Molar Refractivity: 26.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.72
ACD/KOC (pH 5.5): 202.66
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.72
ACD/KOC (pH 7.4): 202.66
Polar Surface Area: 29 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 86.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2020
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3230.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.869E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -1.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.8361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9846  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5245
   Biowin6 (MITI Non-Linear Model):   0.6213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6615
 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):  1.95E+003 Pa (14.6 mm Hg)
  Log Koa (Koawin est  ): 3.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  7.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-008 
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  5.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2775 E-12 cm3/molecule-sec
      Half-Life =     8.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 0.897 (BCF = 7.884)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000955 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.61  hours
    Half-Life from Model Lake :      100.2  hours   (4.175 days)

 Removal In Wastewater Treatment:
    Total removal:              30.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               28.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.7            201          1000       
   Water     33.9            360          1000       
   Soil      41.2            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 212 hr

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