ChemSpider 2D Image | Nitrocyclobutane | C4H7NO2

Nitrocyclobutane

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID14880871

More details:






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

Cyclobutane, nitro- [ACD/Index Name]
Nitrocyclobutan [German] [ACD/IUPAC Name]
Nitrocyclobutane [ACD/IUPAC Name]
Nitrocyclobutane [French] [ACD/IUPAC Name]
[2625-41-4]
1-Benzyl-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
2625-41-4 [RN]
http:////www.amadischem.com/proen/504146/
MFCD12963566 [MDL number]
nitro cyclobutane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 159.1±7.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 61.7±11.0 °C
Index of Refraction: 1.464
Molar Refractivity: 24.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.48
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 72.34
Polar Surface Area: 46 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 35.7±5.0 dyne/cm
Molar Volume: 88.9±5.0 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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4044
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -2.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4830
   Biowin6 (MITI Non-Linear Model):   0.5466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  645 Pa (4.84 mm Hg)
  Log Koa (Koawin est  ): 4.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-009 
       Octanol/air (Koa) model:  2.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-007 
       Mackay model           :  3.72E-007 
       Octanol/air (Koa) model:  1.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6157 E-12 cm3/molecule-sec
      Half-Life =    17.371 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.09
      Log Koc:  1.749 

 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 = 0.263 (BCF = 1.832)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.03  hours   (1.251 days)
    Half-Life from Model Lake :      411.9  hours   (17.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.13            417          1000       
   Water     39              360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 370 hr




                    

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