ChemSpider 2D Image | UG1225000 | C7H13NO

UG1225000

  • Molecular FormulaC7H13NO
  • Average mass127.184 Da
  • Monoisotopic mass127.099716 Da
  • ChemSpider ID21877

More details:

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

230-153-0 [EINECS]
3-Butoxypropanenitrile [ACD/IUPAC Name]
3-Butoxypropanenitrile [French] [ACD/IUPAC Name]
3-Butoxypropannitril [Czech]
3-Butoxypropannitril [German] [ACD/IUPAC Name]
3-Butoxypropionitrile
6959-71-3 [RN]
MFCD00045643 [MDL number]
Propanenitrile, 3-butoxy- [ACD/Index Name]
UG1225000
More...

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

530913_ALDRICH [DBID]
AI3-08628 [DBID]
BRN 1747904 [DBID]
NCIOpen2_000065 [DBID]
NSC 65452 [DBID]
NSC65452 [DBID]
ZINC01692453 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 215.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 88.2±13.7 °C
Index of Refraction: 1.417
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 132.67
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 132.67
Polar Surface Area: 33 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 143.8±3.0 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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.258  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6455
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.689E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6544
   Biowin6 (MITI Non-Linear Model):   0.7591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3115
 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):  31.6 Pa (0.237 mm Hg)
  Log Koa (Koawin est  ): 5.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-008 
       Octanol/air (Koa) model:  6.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-006 
       Mackay model           :  7.59E-006 
       Octanol/air (Koa) model:  4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6496 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.639
      Log Koc:  0.984 

 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 = 0.111 (BCF = 1.292)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4077  hours   (169.9 days)
    Half-Life from Model Lake : 4.457E+004  hours   (1857 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            18.8         1000       
   Water     39.9            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 425 hr

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